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

C31H25BrN4O2S — CID 126054806

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126054806) has the molecular formula C31H25BrN4O2S and a molecular weight of 597.54 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126054806
• Molecular Formula: C31H25BrN4O2S
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.09
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(COc2ccc(Br)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C31H25BrN4O2S/c1-21-7-9-22(10-8-21)19-38-29-16-15-26(32)17-25(29)18-33-36-30(37)24-13-11-23(12-14-24)28-20-39-31(35-28)34-27-5-3-2-4-6-27/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-
• InChIKey: WIKGFFIKUVXOFQ-OHUYPAJKSA-N
• XLogP: 7.97
• 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	597.54
LogP ≤ 5	7.97
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-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126054806) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is Cc1ccc(COc2ccc(Br)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1.

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

The InChIKey is WIKGFFIKUVXOFQ-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H25BrN4O2S/c1-21-7-9-22(10-8-21)19-38-29-16-15-26(32)17-25(29)18-33-36-30(37)24-13-11-23(12-14-24)28-20-39-31(35-28)34-27-5-3-2-4-6-27/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 597.54 g/mol, XLogP of 7.97, 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-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126054806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).