4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C30H21Cl3N4O2S — CID 126045296

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126045296) has the molecular formula C30H21Cl3N4O2S and a molecular weight of 607.95 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126045296
• Molecular Formula: C30H21Cl3N4O2S
• Molecular Weight: 607.95 g/mol
• Exact Mass: 606.05
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H21Cl3N4O2S/c31-23-12-11-22(25(32)15-23)17-39-28-13-6-19(14-26(28)33)16-34-37-29(38)21-9-7-20(8-10-21)27-18-40-30(36-27)35-24-4-2-1-3-5-24/h1-16,18H,17H2,(H,35,36)(H,37,38)/b34-16-
• InChIKey: FTSQQQCALSEGGG-MJXLXAJKSA-N
• XLogP: 8.86
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.95
LogP ≤ 5	8.86
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)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126045296) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

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

The InChIKey is FTSQQQCALSEGGG-MJXLXAJKSA-N. The full InChI is InChI=1S/C30H21Cl3N4O2S/c31-23-12-11-22(25(32)15-23)17-39-28-13-6-19(14-26(28)33)16-34-37-29(38)21-9-7-20(8-10-21)27-18-40-30(36-27)35-24-4-2-1-3-5-24/h1-16,18H,17H2,(H,35,36)(H,37,38)/b34-16-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 607.95 g/mol, XLogP of 8.86, 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)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126045296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).