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

C33H26Cl2IN5O4S — CID 126273483

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

N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126273483) has the molecular formula C33H26Cl2IN5O4S and a molecular weight of 786.48 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126273483
• Molecular Formula: C33H26Cl2IN5O4S
• Molecular Weight: 786.48 g/mol
• Exact Mass: 785.01
• IUPAC Name: N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H26Cl2IN5O4S/c1-2-44-29-16-20(15-27(36)31(29)45-18-30(42)38-25-11-7-23(34)8-12-25)17-37-41-32(43)22-5-3-21(4-6-22)28-19-46-33(40-28)39-26-13-9-24(35)10-14-26/h3-17,19H,2,18H2,1H3,(H,38,42)(H,39,40)(H,41,43)/b37-17-
• InChIKey: STCPHRUGYBWBSS-ADJDCTSUSA-N
• XLogP: 8.65
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.48
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide (CID 126273483) is N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is STCPHRUGYBWBSS-ADJDCTSUSA-N. The full InChI is InChI=1S/C33H26Cl2IN5O4S/c1-2-44-29-16-20(15-27(36)31(29)45-18-30(42)38-25-11-7-23(34)8-12-25)17-37-41-32(43)22-5-3-21(4-6-22)28-19-46-33(40-28)39-26-13-9-24(35)10-14-26/h3-17,19H,2,18H2,1H3,(H,38,42)(H,39,40)(H,41,43)/b37-17-.

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

N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 786.48 g/mol, XLogP of 8.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126273483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).