4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide

C31H25IN4O3S — CID 126047792

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 126047792) has the molecular formula C31H25IN4O3S and a molecular weight of 660.54 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 126047792
• Molecular Formula: C31H25IN4O3S
• Molecular Weight: 660.54 g/mol
• Exact Mass: 660.07
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C31H25IN4O3S/c1-38-28-17-22(16-26(32)29(28)39-19-21-8-4-2-5-9-21)18-33-36-30(37)24-14-12-23(13-15-24)27-20-40-31(35-27)34-25-10-6-3-7-11-25/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-
• InChIKey: VDGMWXOBTNQSAX-OHUYPAJKSA-N
• XLogP: 7.51
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.54
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide (CID 126047792) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc(I)c1OCc1ccccc1.

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

The InChIKey is VDGMWXOBTNQSAX-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H25IN4O3S/c1-38-28-17-22(16-26(32)29(28)39-19-21-8-4-2-5-9-21)18-33-36-30(37)24-14-12-23(13-15-24)27-20-40-31(35-27)34-25-10-6-3-7-11-25/h2-18,20H,19H2,1H3,(H,34,35)(H,36,37)/b33-18-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 660.54 g/mol, XLogP of 7.51, 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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).