4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C31H24N6O3S3 — CID 4704546

About 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 4704546) has the molecular formula C31H24N6O3S3 and a molecular weight of 624.77 g/mol. Its IUPAC name is 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 4704546
• Molecular Formula: C31H24N6O3S3
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.11
• IUPAC Name: 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)S/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C31H24N6O3S3/c1-2-18-36-29(38)27(20-23-21-37(25-11-7-4-8-12-25)34-28(23)22-9-5-3-6-10-22)42-31(36)33-24-13-15-26(16-14-24)43(39,40)35-30-32-17-19-41-30/h2-17,19-21H,1,18H2,(H,32,35)/b27-20?,33-31-
• InChIKey: XFNJFVBFRLUJTA-KAWATDOTSA-N
• XLogP: 6.59
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 4704546) is 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)S/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is XFNJFVBFRLUJTA-KAWATDOTSA-N. The full InChI is InChI=1S/C31H24N6O3S3/c1-2-18-36-29(38)27(20-23-21-37(25-11-7-4-8-12-25)34-28(23)22-9-5-3-6-10-22)42-31(36)33-24-13-15-26(16-14-24)43(39,40)35-30-32-17-19-41-30/h2-17,19-21H,1,18H2,(H,32,35)/b27-20?,33-31-.

What are the key properties of 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 624.77 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4704546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).