(2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide

C20H23ClN4O3S3 — CID 25302818

About (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide

(2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 25302818) has the molecular formula C20H23ClN4O3S3 and a molecular weight of 499.08 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 25302818
• Molecular Formula: C20H23ClN4O3S3
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.06
• IUPAC Name: (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1
• InChI: InChI=1S/C20H23ClN4O3S3/c1-23(2)12-13-24(20-22-14-6-3-4-8-16(14)29-20)19(26)15-7-5-11-25(15)31(27,28)18-10-9-17(21)30-18/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3/t15-/m1/s1
• InChIKey: MRCFEUFNKQJPLB-OAHLLOKOSA-N
• XLogP: 3.76
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide (CID 25302818) is (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide is CN(C)CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1.

What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MRCFEUFNKQJPLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN4O3S3/c1-23(2)12-13-24(20-22-14-6-3-4-8-16(14)29-20)19(26)15-7-5-11-25(15)31(27,28)18-10-9-17(21)30-18/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3/t15-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?

(2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 499.08 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25302818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).