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

C31H24Cl2N4O2S — CID 126036762

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126036762) has the molecular formula C31H24Cl2N4O2S and a molecular weight of 587.53 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126036762
• Molecular Formula: C31H24Cl2N4O2S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.10
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(COc2ccc(Cl)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
• InChI: InChI=1S/C31H24Cl2N4O2S/c1-20-2-4-21(5-3-20)18-39-29-15-12-26(33)16-24(29)17-34-37-30(38)23-8-6-22(7-9-23)28-19-40-31(36-28)35-27-13-10-25(32)11-14-27/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-
• InChIKey: FKHKXFJLFBPMCI-DLCNMLRHSA-N
• XLogP: 8.51
• 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	587.53
LogP ≤ 5	8.51
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126036762) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is Cc1ccc(COc2ccc(Cl)cc2/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1.

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

The InChIKey is FKHKXFJLFBPMCI-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H24Cl2N4O2S/c1-20-2-4-21(5-3-20)18-39-29-15-12-26(33)16-24(29)17-34-37-30(38)23-8-6-22(7-9-23)28-19-40-31(36-28)35-27-13-10-25(32)11-14-27/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-.

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 587.53 g/mol, XLogP of 8.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126036762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).