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

C32H27ClN4O3S — CID 126037963

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

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126037963) has the molecular formula C32H27ClN4O3S and a molecular weight of 583.11 g/mol. Its IUPAC name is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126037963
• Molecular Formula: C32H27ClN4O3S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C32H27ClN4O3S/c1-21-6-13-27(14-7-21)35-32-36-28(20-41-32)24-9-11-25(12-10-24)31(38)37-34-18-22-8-15-29(30(17-22)39-2)40-19-23-4-3-5-26(33)16-23/h3-18,20H,19H2,1-2H3,(H,35,36)(H,37,38)/b34-18-
• InChIKey: HAWRPCJVAFTCDM-HQDYHJHZSA-N
• XLogP: 7.87
• 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	583.11
LogP ≤ 5	7.87
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 N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126037963) is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCc1cccc(Cl)c1.

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

The InChIKey is HAWRPCJVAFTCDM-HQDYHJHZSA-N. The full InChI is InChI=1S/C32H27ClN4O3S/c1-21-6-13-27(14-7-21)35-32-36-28(20-41-32)24-9-11-25(12-10-24)31(38)37-34-18-22-8-15-29(30(17-22)39-2)40-19-23-4-3-5-26(33)16-23/h3-18,20H,19H2,1-2H3,(H,35,36)(H,37,38)/b34-18-.

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

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 583.11 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126037963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).