N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C24H22N4O3S3 — CID 16829547

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 16829547) has the molecular formula C24H22N4O3S3 and a molecular weight of 510.67 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 16829547
• Molecular Formula: C24H22N4O3S3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C24H22N4O3S3/c1-17-6-11-21-22(15-17)33-24(26-21)28(25-16-19-5-4-14-32-19)23(29)18-7-9-20(10-8-18)34(30,31)27-12-2-3-13-27/h4-11,14-16H,2-3,12-13H2,1H3/b25-16+
• InChIKey: VEPDFAFUOIYSQN-PCLIKHOPSA-N
• XLogP: 5.13
• TPSA: 82.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 16829547) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is VEPDFAFUOIYSQN-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N4O3S3/c1-17-6-11-21-22(15-17)33-24(26-21)28(25-16-19-5-4-14-32-19)23(29)18-7-9-20(10-8-18)34(30,31)27-12-2-3-13-27/h4-11,14-16H,2-3,12-13H2,1H3/b25-16+.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 510.67 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 16829547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).