Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
TL;DR: Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate (CAS 294849-47-1) is a chemical compound with molecular formula C12H13NO3S and molecular weight 251.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
Also Known As: BAS 08977206, (2-Oxo-benzothiazol-3-yl)-acetic acid isopropyl ester, Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate, isopropyl 2-(2-oxobenzo[d]thiazol-3(2H)-yl)acetate, propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
| Molecular Formula | C12H13NO3S |
|---|---|
| Molecular Weight | 251.06 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 71.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 251.06161 |
| Heavy Atoms | 17 |
| Complexity | 319.0 |
Chemical Identifiers
| CAS Number | 294849-47-1 |
|---|---|
| SMILES | CC(C)OC(=O)CN1C2=CC=CC=C2SC1=O |
| InChIKey | QQHOARCCMHNAFS-UHFFFAOYSA-N |
Product Overview
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate (CAS 294849-47-1), with molecular formula C12H13NO3S and molecular weight 251.06 g/mol. IUPAC: propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
Chemical Property Profile of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
Property Insights of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate. The TPSA of 71.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate. Following Lipinski's Rule of Five, Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate has 0 hydrogen bond donor(s) and 4 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 Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate?
The CAS number of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate is 294849-47-1.
What is the molecular formula of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate?
The molecular formula of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate is C12H13NO3S.
What is the molecular weight of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate?
The molecular weight of Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate is 251.06 g/mol.
Where can I buy Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate?
You can request a quote for Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.