N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C34H31N3O4S — CID 126383321

About N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126383321) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126383321
• Molecular Formula: C34H31N3O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C34H31N3O4S/c1-23-12-15-28(18-24(23)2)35-32(38)22-41-30-11-7-8-26(19-30)20-31-33(39)37(21-25-13-16-29(40-3)17-14-25)34(42-31)36-27-9-5-4-6-10-27/h4-20H,21-22H2,1-3H3,(H,35,38)/b31-20-,36-34-
• InChIKey: QZOMPRIASNMHNC-YABUFAANSA-N
• XLogP: 7.13
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126383321) is N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(CN2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is QZOMPRIASNMHNC-YABUFAANSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-23-12-15-28(18-24(23)2)35-32(38)22-41-30-11-7-8-26(19-30)20-31-33(39)37(21-25-13-16-29(40-3)17-14-25)34(42-31)36-27-9-5-4-6-10-27/h4-20H,21-22H2,1-3H3,(H,35,38)/b31-20-,36-34-.

What are the key properties of N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 577.71 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126383321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).