(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C23H19ClN4O3S — CID 137121981

About (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137121981) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137121981
• Molecular Formula: C23H19ClN4O3S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.09
• IUPAC Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1
• InChI: InChI=1S/C23H19ClN4O3S/c1-13-7-8-17(24)11-20(13)25-23-26-22(29)21(32-23)10-16-9-14(2)27(15(16)3)18-5-4-6-19(12-18)28(30)31/h4-12H,1-3H3,(H,25,26,29)/b21-10-
• InChIKey: VCWQWLSXJDLSTO-FBHDLOMBSA-N
• XLogP: 5.86
• TPSA: 89.53 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	466.95
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137121981) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1.

What is the InChIKey of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VCWQWLSXJDLSTO-FBHDLOMBSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-13-7-8-17(24)11-20(13)25-23-26-22(29)21(32-23)10-16-9-14(2)27(15(16)3)18-5-4-6-19(12-18)28(30)31/h4-12H,1-3H3,(H,25,26,29)/b21-10-.

What are the key properties of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.95 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137121981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).