(5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one

C27H22N4OS — CID 135782203

About (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one

(5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one (PubChem CID 135782203) has the molecular formula C27H22N4OS and a molecular weight of 450.57 g/mol. Its IUPAC name is (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
• PubChem CID: 135782203
• Molecular Formula: C27H22N4OS
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.15
• IUPAC Name: (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
• SMILES: Cc1ccc(/N=C2/NC(=O)S/C2=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1C
• InChI: InChI=1S/C27H22N4OS/c1-18-13-14-22(15-19(18)2)28-26-24(33-27(32)29-26)16-21-17-31(23-11-7-4-8-12-23)30-25(21)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,28,29,32)/b24-16-
• InChIKey: FAFWMPRFBJLIIB-JLPGSUDCSA-N
• XLogP: 6.68
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one (CID 135782203) is (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one.

What is the SMILES notation for (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The canonical SMILES for (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one is Cc1ccc(/N=C2/NC(=O)S/C2=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1C.

What is the InChIKey of (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The InChIKey is FAFWMPRFBJLIIB-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H22N4OS/c1-18-13-14-22(15-19(18)2)28-26-24(33-27(32)29-26)16-21-17-31(23-11-7-4-8-12-23)30-25(21)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,28,29,32)/b24-16-.

What are the key properties of (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

(5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one has a molecular weight of 450.57 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 135782203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).