3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione
TL;DR: 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione (CAS 37442-00-5) is a chemical compound with molecular formula C14H8N2O4S and molecular weight 300.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
Also Known As: 3-{4-Nitrobenzoyl}, 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione, (4-nitrophenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone, 4-nitrophenyl 2-thioxo(3-hydrobenzoxazol-3-yl) ketone, A0629/0029189
| Molecular Formula | C14H8N2O4S |
|---|---|
| Molecular Weight | 300.02 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 300.02048 |
| Heavy Atoms | 21 |
| Complexity | 456.0 |
Chemical Identifiers
| CAS Number | 37442-00-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=S)O2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | BXPHVKLCOFXJJQ-UHFFFAOYSA-N |
Product Overview
3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione (CAS 37442-00-5), with molecular formula C14H8N2O4S and molecular weight 300.02 g/mol. IUPAC: (4-nitrophenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone.
Chemical Property Profile of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione
Property Insights of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione
The XLogP value of 3.2 indicates that 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione. Following Lipinski's Rule of Five, 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione has 0 hydrogen bond donor(s) and 5 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 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione?
The CAS number of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione is 37442-00-5.
What is the molecular formula of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione?
The molecular formula of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione is C14H8N2O4S.
What is the molecular weight of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione?
The molecular weight of 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione is 300.02 g/mol.
Where can I buy 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione?
You can request a quote for 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.