2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

C24H25ClN6O3S — CID 134445485

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 134445485) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
• PubChem CID: 134445485
• Molecular Formula: C24H25ClN6O3S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
• SMILES: COCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C24H25ClN6O3S/c1-34-11-10-31-19-7-4-15(22(33)26-14-21(32)30-8-2-3-9-30)12-18(19)27-23(31)29-24-28-17-6-5-16(25)13-20(17)35-24/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,26,33)(H,27,28,29)
• InChIKey: JCKGDEKQNWMSGR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (CID 134445485) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is COCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCCC3)ccc21.

What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?

The InChIKey is JCKGDEKQNWMSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-34-11-10-31-19-7-4-15(22(33)26-14-21(32)30-8-2-3-9-30)12-18(19)27-23(31)29-24-28-17-6-5-16(25)13-20(17)35-24/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,26,33)(H,27,28,29).

What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 134445485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).