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

C30H23FN4O2S — CID 126037463

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126037463) 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)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126037463
• 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)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccccc1OCc1ccc(F)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H23FN4O2S/c31-25-16-10-21(11-17-25)19-37-28-9-5-4-6-24(28)18-32-35-29(36)23-14-12-22(13-15-23)27-20-38-30(34-27)33-26-7-2-1-3-8-26/h1-18,20H,19H2,(H,33,34)(H,35,36)/b32-18-
• InChIKey: GAYNPCDCOFVCSP-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)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126037463) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccccc1OCc1ccc(F)cc1)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

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

The InChIKey is GAYNPCDCOFVCSP-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H23FN4O2S/c31-25-16-10-21(11-17-25)19-37-28-9-5-4-6-24(28)18-32-35-29(36)23-14-12-22(13-15-23)27-20-38-30(34-27)33-26-7-2-1-3-8-26/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)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(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)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126037463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).