1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

C23H20ClN3O3S3 — CID 16830853

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 16830853) has the molecular formula C23H20ClN3O3S3 and a molecular weight of 518.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 16830853
• Molecular Formula: C23H20ClN3O3S3
• Molecular Weight: 518.09 g/mol
• Exact Mass: 517.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)s4)cc3)sc2c1
• InChI: InChI=1S/C23H20ClN3O3S3/c1-14-4-9-17-19(13-14)31-23(26-17)15-5-7-16(8-6-15)25-22(28)18-3-2-12-27(18)33(29,30)21-11-10-20(24)32-21/h4-11,13,18H,2-3,12H2,1H3,(H,25,28)
• InChIKey: LSWMVFFKEGFMRV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.09
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (CID 16830853) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCCN4S(=O)(=O)c4ccc(Cl)s4)cc3)sc2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is LSWMVFFKEGFMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S3/c1-14-4-9-17-19(13-14)31-23(26-17)15-5-7-16(8-6-15)25-22(28)18-3-2-12-27(18)33(29,30)21-11-10-20(24)32-21/h4-11,13,18H,2-3,12H2,1H3,(H,25,28).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 518.09 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16830853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).