5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol
TL;DR: 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol (CAS 442869-44-5) is a chemical compound with molecular formula C12H12N2OS2 and molecular weight 264.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3-benzothiazol-5-yl)methanone
Also Known As: 5-(pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol, TimTec1_002498, pyrrolidinyl 2-sulfanylbenzothiazol-5-yl ketone, (2-Mercaptobenzo[d]thiazol-5-yl)(pyrrolidin-1-yl)methanone, BAS 04850538
| Molecular Formula | C12H12N2OS2 |
|---|---|
| Molecular Weight | 264.04 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 89.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 264.0391 |
| Heavy Atoms | 17 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 442869-44-5 |
|---|---|
| SMILES | C1CCN(C1)C(=O)C2=CC3=C(C=C2)SC(=S)N3 |
| InChIKey | IVYSYWZDWKLKOO-UHFFFAOYSA-N |
Product Overview
5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol (CAS 442869-44-5), with molecular formula C12H12N2OS2 and molecular weight 264.04 g/mol. IUPAC: pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3-benzothiazol-5-yl)methanone.
Chemical Property Profile of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol
Property Insights of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol. The TPSA of 89.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol. Following Lipinski's Rule of Five, 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol has 1 hydrogen bond donor(s) and 3 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 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol?
The CAS number of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol is 442869-44-5.
What is the molecular formula of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol?
The molecular formula of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol is C12H12N2OS2.
What is the molecular weight of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol?
The molecular weight of 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol is 264.04 g/mol.
Where can I buy 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol?
You can request a quote for 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(Pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.