2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C32H33N3O4S — CID 98619248

About 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 98619248) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 98619248
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C32H33N3O4S/c1-22-11-9-10-16-26(22)35-31(37)29(40-32(35)34-25-14-7-4-8-15-25)20-23-17-18-27(28(19-23)38-2)39-21-30(36)33-24-12-5-3-6-13-24/h3-8,12-15,17-20,22,26H,9-11,16,21H2,1-2H3,(H,33,36)/b29-20-,34-32-/t22-,26+/m0/s1
• InChIKey: UXVVUCUUPBTNIX-MPWWADFVSA-N
• XLogP: 6.90
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.90
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 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 98619248) is 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is UXVVUCUUPBTNIX-MPWWADFVSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-22-11-9-10-16-26(22)35-31(37)29(40-32(35)34-25-14-7-4-8-15-25)20-23-17-18-27(28(19-23)38-2)39-21-30(36)33-24-12-5-3-6-13-24/h3-8,12-15,17-20,22,26H,9-11,16,21H2,1-2H3,(H,33,36)/b29-20-,34-32-/t22-,26+/m0/s1.

What are the key properties of 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 555.70 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 98619248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).