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

C35H27FN4O2S — CID 126044357

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

N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126044357) has the molecular formula C35H27FN4O2S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126044357
• Molecular Formula: C35H27FN4O2S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C\c4c(OCc5ccccc5F)ccc5ccccc45)cc3)cs2)cc1
• InChI: InChI=1S/C35H27FN4O2S/c1-23-10-17-28(18-11-23)38-35-39-32(22-43-35)25-12-14-26(15-13-25)34(41)40-37-20-30-29-8-4-2-6-24(29)16-19-33(30)42-21-27-7-3-5-9-31(27)36/h2-20,22H,21H2,1H3,(H,38,39)(H,40,41)/b37-20-
• InChIKey: UUHYEALKELFPIE-CLHYIUPASA-N
• XLogP: 8.50
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	8.50
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)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126044357) is N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C\c4c(OCc5ccccc5F)ccc5ccccc45)cc3)cs2)cc1.

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

The InChIKey is UUHYEALKELFPIE-CLHYIUPASA-N. The full InChI is InChI=1S/C35H27FN4O2S/c1-23-10-17-28(18-11-23)38-35-39-32(22-43-35)25-12-14-26(15-13-25)34(41)40-37-20-30-29-8-4-2-6-24(29)16-19-33(30)42-21-27-7-3-5-9-31(27)36/h2-20,22H,21H2,1H3,(H,38,39)(H,40,41)/b37-20-.

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

N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126044357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).