(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C24H17BrN4O4S — CID 44945248

About (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 44945248) has the molecular formula C24H17BrN4O4S and a molecular weight of 537.40 g/mol. Its IUPAC name is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 44945248
• Molecular Formula: C24H17BrN4O4S
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.02
• IUPAC Name: (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C24H17BrN4O4S/c1-33-20-11-12-21-22(14-20)34-24(27-21)28(26-15-17-2-7-18(25)8-3-17)23(30)13-6-16-4-9-19(10-5-16)29(31)32/h2-15H,1H3/b13-6+,26-15+
• InChIKey: BHRURAAJKMMLMT-XQXQFYKFSA-N
• XLogP: 6.06
• TPSA: 97.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 44945248) is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

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

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

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

The InChIKey is BHRURAAJKMMLMT-XQXQFYKFSA-N. The full InChI is InChI=1S/C24H17BrN4O4S/c1-33-20-11-12-21-22(14-20)34-24(27-21)28(26-15-17-2-7-18(25)8-3-17)23(30)13-6-16-4-9-19(10-5-16)29(31)32/h2-15H,1H3/b13-6+,26-15+.

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

(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 537.40 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44945248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).