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

C30H23FN4O2S — CID 126044571

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126044571) has the molecular formula C30H23FN4O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126044571
• Molecular Formula: C30H23FN4O2S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1cccc(OCc2ccc(F)cc2)c1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H23FN4O2S/c31-25-15-9-21(10-16-25)19-37-27-8-4-5-22(17-27)18-32-35-29(36)24-13-11-23(12-14-24)28-20-38-30(34-28)33-26-6-2-1-3-7-26/h1-18,20H,19H2,(H,33,34)(H,35,36)/b32-18-
• InChIKey: ZPUDPNPMSWXBTJ-CAQPMQTCSA-N
• XLogP: 7.04
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	7.04
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-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126044571) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1cccc(OCc2ccc(F)cc2)c1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

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

The InChIKey is ZPUDPNPMSWXBTJ-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H23FN4O2S/c31-25-15-9-21(10-16-25)19-37-27-8-4-5-22(17-27)18-32-35-29(36)24-13-11-23(12-14-24)28-20-38-30(34-28)33-26-6-2-1-3-7-26/h1-18,20H,19H2,(H,33,34)(H,35,36)/b32-18-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 522.61 g/mol, XLogP of 7.04, 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-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126044571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).