4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide

C27H25ClN4O3S — CID 126051872

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide (PubChem CID 126051872) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 126051872
• Molecular Formula: C27H25ClN4O3S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.13
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC
• InChI: InChI=1S/C27H25ClN4O3S/c1-3-34-24-15-18(14-22(28)25(24)35-4-2)16-29-32-26(33)20-12-10-19(11-13-20)23-17-36-27(31-23)30-21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,30,31)(H,32,33)/b29-16-
• InChIKey: POVNXMQMNBCOIW-MWLSYYOVSA-N
• XLogP: 6.77
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	6.77
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 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide (CID 126051872) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(Cl)c1OCC.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide?

The InChIKey is POVNXMQMNBCOIW-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-3-34-24-15-18(14-22(28)25(24)35-4-2)16-29-32-26(33)20-12-10-19(11-13-20)23-17-36-27(31-23)30-21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,30,31)(H,32,33)/b29-16-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide has a molecular weight of 521.04 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126051872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).