4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C30H22BrClN4O2S — CID 126044753

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126044753) has the molecular formula C30H22BrClN4O2S and a molecular weight of 617.96 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126044753
• Molecular Formula: C30H22BrClN4O2S
• Molecular Weight: 617.96 g/mol
• Exact Mass: 616.03
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H22BrClN4O2S/c31-24-12-15-28(38-18-20-6-13-25(32)14-7-20)23(16-24)17-33-36-29(37)22-10-8-21(9-11-22)27-19-39-30(35-27)34-26-4-2-1-3-5-26/h1-17,19H,18H2,(H,34,35)(H,36,37)/b33-17-
• InChIKey: FFQRTGHEYMEJNL-FZPRHHONSA-N
• XLogP: 8.31
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.96
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126044753) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is FFQRTGHEYMEJNL-FZPRHHONSA-N. The full InChI is InChI=1S/C30H22BrClN4O2S/c31-24-12-15-28(38-18-20-6-13-25(32)14-7-20)23(16-24)17-33-36-29(37)22-10-8-21(9-11-22)27-19-39-30(35-27)34-26-4-2-1-3-5-26/h1-17,19H,18H2,(H,34,35)(H,36,37)/b33-17-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 617.96 g/mol, XLogP of 8.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126044753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).