5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C24H18ClN3O3S2 — CID 135510222

About 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135510222) has the molecular formula C24H18ClN3O3S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135510222
• Molecular Formula: C24H18ClN3O3S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.05
• IUPAC Name: 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)S2)c(C)c1
• InChI: InChI=1S/C24H18ClN3O3S2/c1-14-3-9-19(15(2)11-14)26-24-27-23(29)22(33-24)13-16-4-10-21(20(12-16)28(30)31)32-18-7-5-17(25)6-8-18/h3-13H,1-2H3,(H,26,27,29)
• InChIKey: CELGVELHWIDWEY-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.91
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'}, {'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 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135510222) is 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)S2)c(C)c1.

What is the InChIKey of 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is CELGVELHWIDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3S2/c1-14-3-9-19(15(2)11-14)26-24-27-23(29)22(33-24)13-16-4-10-21(20(12-16)28(30)31)32-18-7-5-17(25)6-8-18/h3-13H,1-2H3,(H,26,27,29).

What are the key properties of 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 496.01 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135510222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).