1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C19H20ClN3O3S3 — CID 16828646

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16828646) has the molecular formula C19H20ClN3O3S3 and a molecular weight of 470.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 16828646
• Molecular Formula: C19H20ClN3O3S3
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)c1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12
• InChI: InChI=1S/C19H20ClN3O3S3/c1-11(2)12-5-3-7-14-17(12)21-19(27-14)22-18(24)13-6-4-10-23(13)29(25,26)16-9-8-15(20)28-16/h3,5,7-9,11,13H,4,6,10H2,1-2H3,(H,21,22,24)
• InChIKey: ITOVJPKKQNVXKV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	4.93
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-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16828646) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CC(C)c1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is ITOVJPKKQNVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S3/c1-11(2)12-5-3-7-14-17(12)21-19(27-14)22-18(24)13-6-4-10-23(13)29(25,26)16-9-8-15(20)28-16/h3,5,7-9,11,13H,4,6,10H2,1-2H3,(H,21,22,24).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 4.93, 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-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16828646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).