(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C₁₇H₁₆BrN₃O₃S₃ — CID 25493284

About (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 25493284) has the molecular formula C₁₇H₁₆BrN₃O₃S₃ and a molecular weight of 486.44 g/mol. Its IUPAC name is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 25493284
• Molecular Formula: C₁₇H₁₆BrN₃O₃S₃
• Molecular Weight: 486.44 g/mol
• Exact Mass: 484.95
• IUPAC Name: (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)sc2c1
• InChI: InChI=1S/C17H16BrN3O3S3/c1-10-4-5-11-13(9-10)25-17(19-11)20-16(22)12-3-2-8-21(12)27(23,24)15-7-6-14(18)26-15/h4-7,9,12H,2-3,8H2,1H3,(H,19,20,22)/t12-/m0/s1
• InChIKey: ICZKVNFOCJFEQU-LBPRGKRZSA-N
• XLogP: 4.22
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 25493284) is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)sc2c1.

What is the InChIKey of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is ICZKVNFOCJFEQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrN3O3S3/c1-10-4-5-11-13(9-10)25-17(19-11)20-16(22)12-3-2-8-21(12)27(23,24)15-7-6-14(18)26-15/h4-7,9,12H,2-3,8H2,1H3,(H,19,20,22)/t12-/m0/s1.

What are the key properties of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25493284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25493284 — identifiers, structure, computed properties (public domain)

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