4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C30H25ClN4O6S — CID 23972401

About 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 23972401) has the molecular formula C30H25ClN4O6S and a molecular weight of 605.07 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 23972401
• Molecular Formula: C30H25ClN4O6S
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.12
• IUPAC Name: 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(CC5CCCO5)C(=O)c5ccc(Cl)c([N+](=O)[O-])c5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C30H25ClN4O6S/c1-17-4-11-23-26(13-17)42-28(32-23)18-5-8-20(9-6-18)34-27(36)15-25(30(34)38)33(16-21-3-2-12-41-21)29(37)19-7-10-22(31)24(14-19)35(39)40/h4-11,13-14,21,25H,2-3,12,15-16H2,1H3
• InChIKey: XGYXCMCUYJCNQR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 122.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 23972401) is 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(CC5CCCO5)C(=O)c5ccc(Cl)c([N+](=O)[O-])c5)C4=O)cc3)sc2c1.

What is the InChIKey of 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is XGYXCMCUYJCNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O6S/c1-17-4-11-23-26(13-17)42-28(32-23)18-5-8-20(9-6-18)34-27(36)15-25(30(34)38)33(16-21-3-2-12-41-21)29(37)19-7-10-22(31)24(14-19)35(39)40/h4-11,13-14,21,25H,2-3,12,15-16H2,1H3.

What are the key properties of 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 605.07 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 23972401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).