N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C27H23ClIN3O4S — CID 137073662

About N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 137073662) has the molecular formula C27H23ClIN3O4S and a molecular weight of 647.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 137073662
• Molecular Formula: C27H23ClIN3O4S
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.01
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H23ClIN3O4S/c1-3-35-22-12-17(13-23-26(34)32-27(37-23)31-18-7-5-4-6-8-18)11-21(29)25(22)36-15-24(33)30-19-10-9-16(2)20(28)14-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b23-13-
• InChIKey: BKQXCKZJKJCAMA-QRVIBDJDSA-N
• XLogP: 6.56
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 137073662) is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is BKQXCKZJKJCAMA-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H23ClIN3O4S/c1-3-35-22-12-17(13-23-26(34)32-27(37-23)31-18-7-5-4-6-8-18)11-21(29)25(22)36-15-24(33)30-19-10-9-16(2)20(28)14-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b23-13-.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 647.92 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 137073662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).