3-(2-Benzothiazolyl)coumarin
TL;DR: 3-(2-Benzothiazolyl)coumarin (CAS 1032-98-0) is a chemical compound with molecular formula C16H9NO2S and molecular weight 279.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzothiazol-2-yl)chromen-2-one
Also Known As: 3-(2-Benzothiazolyl)coumarin, 2-benzothiazolylcoumarin, ChemDiv1_000651, 3-(Benzothiazol-2-yl)coumarin, 3-(1,3-benzothiazol-2-yl)-2H-chromen-2-one
| Molecular Formula | C16H9NO2S |
|---|---|
| Molecular Weight | 279.04 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 279.0354 |
| Heavy Atoms | 20 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 1032-98-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3 |
| InChIKey | KMZRPGPWSFZJLB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(2-Benzothiazolyl)coumarin (CAS 1032-98-0), with molecular formula C16H9NO2S and molecular weight 279.04 g/mol. IUPAC: 3-(1,3-benzothiazol-2-yl)chromen-2-one.
Chemical Property Profile of 3-(2-Benzothiazolyl)coumarin
Property Insights of 3-(2-Benzothiazolyl)coumarin
The XLogP value of 4.0 indicates that 3-(2-Benzothiazolyl)coumarin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2-Benzothiazolyl)coumarin. Following Lipinski's Rule of Five, 3-(2-Benzothiazolyl)coumarin 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 3-(2-Benzothiazolyl)coumarin?
The CAS number of 3-(2-Benzothiazolyl)coumarin is 1032-98-0.
What is the molecular formula of 3-(2-Benzothiazolyl)coumarin?
The molecular formula of 3-(2-Benzothiazolyl)coumarin is C16H9NO2S.
What is the molecular weight of 3-(2-Benzothiazolyl)coumarin?
The molecular weight of 3-(2-Benzothiazolyl)coumarin is 279.04 g/mol.
Where can I buy 3-(2-Benzothiazolyl)coumarin?
You can request a quote for 3-(2-Benzothiazolyl)coumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Benzothiazolyl)coumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Benzothiazolyl)coumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.