2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide

C25H20N4O4S2 — CID 137035995

About 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide

2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide (PubChem CID 137035995) has the molecular formula C25H20N4O4S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide
• PubChem CID: 137035995
• Molecular Formula: C25H20N4O4S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.09
• IUPAC Name: 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(SCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)S2)cc1
• InChI: InChI=1S/C25H20N4O4S2/c1-16-7-10-19(11-8-16)27-25-28-24(31)22(35-25)14-17-9-12-21(20(13-17)29(32)33)34-15-23(30)26-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,26,30)(H,27,28,31)/b22-14-
• InChIKey: MGBBUCZEHKTRKR-HMAPJEAMSA-N
• XLogP: 5.53
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide?

The IUPAC name of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide (CID 137035995) is 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide?

The canonical SMILES for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(SCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)S2)cc1.

What is the InChIKey of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide?

The InChIKey is MGBBUCZEHKTRKR-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20N4O4S2/c1-16-7-10-19(11-8-16)27-25-28-24(31)22(35-25)14-17-9-12-21(20(13-17)29(32)33)34-15-23(30)26-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,26,30)(H,27,28,31)/b22-14-.

What are the key properties of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide?

2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide has a molecular weight of 504.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 137035995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).