4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

C31H24ClFN4O3S — CID 126039774

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126039774) has the molecular formula C31H24ClFN4O3S and a molecular weight of 587.08 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126039774
• Molecular Formula: C31H24ClFN4O3S
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.12
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C31H24ClFN4O3S/c1-39-28-16-20(15-25(32)29(28)40-18-23-7-5-6-10-26(23)33)17-34-37-30(38)22-13-11-21(12-14-22)27-19-41-31(36-27)35-24-8-3-2-4-9-24/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-
• InChIKey: LOACRGFOEDPJDJ-DLCNMLRHSA-N
• XLogP: 7.70
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126039774) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCc1ccccc1F.

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

The InChIKey is LOACRGFOEDPJDJ-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H24ClFN4O3S/c1-39-28-16-20(15-25(32)29(28)40-18-23-7-5-6-10-26(23)33)17-34-37-30(38)22-13-11-21(12-14-22)27-19-41-31(36-27)35-24-8-3-2-4-9-24/h2-17,19H,18H2,1H3,(H,35,36)(H,37,38)/b34-17-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 587.08 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126039774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).