4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione
TL;DR: 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione (CAS 5979-64-6) is a chemical compound with molecular formula C15H7N3O4S2 and molecular weight 356.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitro-2-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)isoindole-1,3-dione
Also Known As: 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione, J3.339.572H, 4-nitro-2-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)isoindole-1,3-dione, NIT, 4-nitro-2-(2-sulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
| Molecular Formula | C15H7N3O4S2 |
|---|---|
| Molecular Weight | 356.99 g/mol |
| LogP | 3.66769 |
| Topological Polar Surface Area | 96.31 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 356.9878 |
| Heavy Atoms | 24 |
| Complexity | 1115.3499 |
Chemical Identifiers
| CAS Number | 5979-64-6 |
|---|---|
| SMILES | C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)C3=CC4=C(C=C3)NC(=S)S4 |
Product Overview
4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione (CAS 5979-64-6), with molecular formula C15H7N3O4S2 and molecular weight 356.99 g/mol. IUPAC: 4-nitro-2-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)isoindole-1,3-dione.
Chemical Property Profile of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione
Property Insights of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione
The XLogP value of 3.66769 indicates that 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione. Following Lipinski's Rule of Five, 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione?
The CAS number of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione is 5979-64-6.
What is the molecular formula of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione?
The molecular formula of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione is C15H7N3O4S2.
What is the molecular weight of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione?
The molecular weight of 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione is 356.99 g/mol.
Where can I buy 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione?
You can request a quote for 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitro-2-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.