(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one

C30H27N5O2S — CID 129438597

About (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one

(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 129438597) has the molecular formula C30H27N5O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
• PubChem CID: 129438597
• Molecular Formula: C30H27N5O2S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.19
• IUPAC Name: (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C=NN2C(=O)/C(=C/c3ccc(C)cc3)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C30H27N5O2S/c1-20-10-14-23(15-11-20)18-26-28(36)34(31-19-24-16-12-21(2)13-17-24)30(38-26)32-27-22(3)33(4)35(29(27)37)25-8-6-5-7-9-25/h5-19H,1-4H3/b26-18-,31-19?,32-30-
• InChIKey: HGSWAQNCLJTNJC-VLXDZRNGSA-N
• XLogP: 5.74
• TPSA: 71.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one (CID 129438597) is (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one is Cc1ccc(C=NN2C(=O)/C(=C/c3ccc(C)cc3)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.

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

The InChIKey is HGSWAQNCLJTNJC-VLXDZRNGSA-N. The full InChI is InChI=1S/C30H27N5O2S/c1-20-10-14-23(15-11-20)18-26-28(36)34(31-19-24-16-12-21(2)13-17-24)30(38-26)32-27-22(3)33(4)35(29(27)37)25-8-6-5-7-9-25/h5-19H,1-4H3/b26-18-,31-19?,32-30-.

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

(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 521.65 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 129438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).