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

C25H16BrN3O4S — CID 44945242

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 44945242) has the molecular formula C25H16BrN3O4S and a molecular weight of 534.39 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
• PubChem CID: 44945242
• Molecular Formula: C25H16BrN3O4S
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.00
• IUPAC Name: N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cc4ccccc4oc3=O)sc2c1
• InChI: InChI=1S/C25H16BrN3O4S/c1-32-18-10-11-20-22(13-18)34-25(28-20)29(27-14-15-6-8-17(26)9-7-15)23(30)19-12-16-4-2-3-5-21(16)33-24(19)31/h2-14H,1H3/b27-14+
• InChIKey: TUWNQGQUIYYQAI-MZJWZYIUSA-N
• XLogP: 5.85
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?

The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 44945242) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

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

The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cc4ccccc4oc3=O)sc2c1.

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

The InChIKey is TUWNQGQUIYYQAI-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H16BrN3O4S/c1-32-18-10-11-20-22(13-18)34-25(28-20)29(27-14-15-6-8-17(26)9-7-15)23(30)19-12-16-4-2-3-5-21(16)33-24(19)31/h2-14H,1H3/b27-14+.

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 534.39 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 44945242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).