(5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one

C36H38N6O2S2 — CID 159151855

About (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one

(5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one (PubChem CID 159151855) has the molecular formula C36H38N6O2S2 and a molecular weight of 650.87 g/mol. Its IUPAC name is (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
• PubChem CID: 159151855
• Molecular Formula: C36H38N6O2S2
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.25
• IUPAC Name: (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
• SMILES: Cc1ccc([C@@H](C)/N=C2/NC(=O)[C@@](C)(c3ccncc3)S2)cc1.Cc1ccc([C@@H](C)/N=C2/NC(=O)[C@](C)(c3ccncc3)S2)cc1
• InChI: InChI=1S/2C18H19N3OS/c2*1-12-4-6-14(7-5-12)13(2)20-17-21-16(22)18(3,23-17)15-8-10-19-11-9-15/h2*4-11,13H,1-3H3,(H,20,21,22)/t13-,18+;13-,18-/m11/s1
• InChIKey: KJJYKELKSNXODA-SAGCGVQDSA-N
• XLogP: 7.17
• TPSA: 108.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one (CID 159151855) is (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one is Cc1ccc([C@@H](C)/N=C2/NC(=O)[C@@](C)(c3ccncc3)S2)cc1.Cc1ccc([C@@H](C)/N=C2/NC(=O)[C@](C)(c3ccncc3)S2)cc1.

What is the InChIKey of (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?

The InChIKey is KJJYKELKSNXODA-SAGCGVQDSA-N. The full InChI is InChI=1S/2C18H19N3OS/c2*1-12-4-6-14(7-5-12)13(2)20-17-21-16(22)18(3,23-17)15-8-10-19-11-9-15/h2*4-11,13H,1-3H3,(H,20,21,22)/t13-,18+;13-,18-/m11/s1.

What are the key properties of (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?

(5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one has a molecular weight of 650.87 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 159151855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).