3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C24H20BrN3O4S2 — CID 44945292

About 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 44945292) has the molecular formula C24H20BrN3O4S2 and a molecular weight of 558.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 44945292
• Molecular Formula: C24H20BrN3O4S2
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.01
• IUPAC Name: 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
• InChI: InChI=1S/C24H20BrN3O4S2/c1-32-19-11-12-21-22(15-19)33-24(27-21)28(26-16-17-7-9-18(25)10-8-17)23(29)13-14-34(30,31)20-5-3-2-4-6-20/h2-12,15-16H,13-14H2,1H3/b26-16+
• InChIKey: BQRMWFCHSQOTET-WGOQTCKBSA-N
• XLogP: 5.30
• TPSA: 88.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	5.30
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 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 44945292) is 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1.

What is the InChIKey of 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is BQRMWFCHSQOTET-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H20BrN3O4S2/c1-32-19-11-12-21-22(15-19)33-24(27-21)28(26-16-17-7-9-18(25)10-8-17)23(29)13-14-34(30,31)20-5-3-2-4-6-20/h2-12,15-16H,13-14H2,1H3/b26-16+.

What are the key properties of 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 558.48 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 44945292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).