N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

C23H26Cl2N4O5S3 — CID 43963020

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 43963020) has the molecular formula C23H26Cl2N4O5S3 and a molecular weight of 605.59 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 43963020
• Molecular Formula: C23H26Cl2N4O5S3
• Molecular Weight: 605.59 g/mol
• Exact Mass: 604.04
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12
• InChI: InChI=1S/C23H26Cl2N4O5S3/c1-33-17-5-4-15(24)21-20(17)26-23(36-21)28(10-9-27-11-13-34-14-12-27)22(30)16-3-2-8-29(16)37(31,32)19-7-6-18(25)35-19/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: LPHJAYOXNICAAT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 92.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (CID 43963020) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The InChIKey is LPHJAYOXNICAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O5S3/c1-33-17-5-4-15(24)21-20(17)26-23(36-21)28(10-9-27-11-13-34-14-12-27)22(30)16-3-2-8-29(16)37(31,32)19-7-6-18(25)35-19/h4-7,16H,2-3,8-14H2,1H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 605.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 43963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).