N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

C24H22N4O2S2 — CID 135888895

About N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 135888895) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 135888895
• Molecular Formula: C24H22N4O2S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)N(c1nc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cs1)c1cccc(C)c1C
• InChI: InChI=1S/C24H22N4O2S2/c1-14-8-10-18(11-9-14)25-23-27-22(30)21(32-23)12-19-13-31-24(26-19)28(17(4)29)20-7-5-6-15(2)16(20)3/h5-13H,1-4H3,(H,25,27,30)/b21-12-
• InChIKey: XZONAQMBAAQGOU-MTJSOVHGSA-N
• XLogP: 5.64
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 135888895) is N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cs1)c1cccc(C)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is XZONAQMBAAQGOU-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-14-8-10-18(11-9-14)25-23-27-22(30)21(32-23)12-19-13-31-24(26-19)28(17(4)29)20-7-5-6-15(2)16(20)3/h5-13H,1-4H3,(H,25,27,30)/b21-12-.

What are the key properties of N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 462.60 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135888895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).