4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide

C32H25Cl2IN4O3S — CID 126045107

About 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide (PubChem CID 126045107) has the molecular formula C32H25Cl2IN4O3S and a molecular weight of 743.45 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide
• PubChem CID: 126045107
• Molecular Formula: C32H25Cl2IN4O3S
• Molecular Weight: 743.45 g/mol
• Exact Mass: 742.01
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(I)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C32H25Cl2IN4O3S/c1-2-41-29-16-21(15-27(35)30(29)42-18-20-4-3-5-25(34)14-20)17-36-39-31(40)23-8-6-22(7-9-23)28-19-43-32(38-28)37-26-12-10-24(33)11-13-26/h3-17,19H,2,18H2,1H3,(H,37,38)(H,39,40)/b36-17-
• InChIKey: QBVAXZFLFGFAQJ-RODHXAHZSA-N
• XLogP: 9.21
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.45
LogP ≤ 5	9.21
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide (CID 126045107) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide?

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(I)c1OCc1cccc(Cl)c1.

What is the InChIKey of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide?

The InChIKey is QBVAXZFLFGFAQJ-RODHXAHZSA-N. The full InChI is InChI=1S/C32H25Cl2IN4O3S/c1-2-41-29-16-21(15-27(35)30(29)42-18-20-4-3-5-25(34)14-20)17-36-39-31(40)23-8-6-22(7-9-23)28-19-43-32(38-28)37-26-12-10-24(33)11-13-26/h3-17,19H,2,18H2,1H3,(H,37,38)(H,39,40)/b36-17-.

What are the key properties of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide?

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide has a molecular weight of 743.45 g/mol, XLogP of 9.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126045107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).