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

C31H25FN4O2S — CID 126053012

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

N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126053012) has the molecular formula C31H25FN4O2S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126053012
• Molecular Formula: C31H25FN4O2S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C\c4cccc(OCc5ccccc5F)c4)cc3)cs2)cc1
• InChI: InChI=1S/C31H25FN4O2S/c1-21-9-15-26(16-10-21)34-31-35-29(20-39-31)23-11-13-24(14-12-23)30(37)36-33-18-22-5-4-7-27(17-22)38-19-25-6-2-3-8-28(25)32/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-
• InChIKey: RQTYUGXGLVCABS-OHUYPAJKSA-N
• XLogP: 7.34
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	7.34
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 N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126053012) is N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C\c4cccc(OCc5ccccc5F)c4)cc3)cs2)cc1.

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

The InChIKey is RQTYUGXGLVCABS-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H25FN4O2S/c1-21-9-15-26(16-10-21)34-31-35-29(20-39-31)23-11-13-24(14-12-23)30(37)36-33-18-22-5-4-7-27(17-22)38-19-25-6-2-3-8-28(25)32/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-.

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

N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 536.63 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126053012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).