4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H19N5O6S3 — CID 50885302

About 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 50885302) has the molecular formula C24H19N5O6S3 and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 50885302
• Molecular Formula: C24H19N5O6S3
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.05
• IUPAC Name: 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1
• InChI: InChI=1S/C24H19N5O6S3/c1-15-21(23(30)29(27-15)17-4-9-19(10-5-17)37(25,31)32)14-18-6-11-22(35-18)16-2-7-20(8-3-16)38(33,34)28-24-26-12-13-36-24/h2-14H,1H3,(H,26,28)(H2,25,31,32)/b21-14-
• InChIKey: SMXDFDLBCPDIJX-STZFKDTASA-N
• XLogP: 3.66
• TPSA: 165.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 50885302) is 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1.

What is the InChIKey of 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is SMXDFDLBCPDIJX-STZFKDTASA-N. The full InChI is InChI=1S/C24H19N5O6S3/c1-15-21(23(30)29(27-15)17-4-9-19(10-5-17)37(25,31)32)14-18-6-11-22(35-18)16-2-7-20(8-3-16)38(33,34)28-24-26-12-13-36-24/h2-14H,1H3,(H,26,28)(H2,25,31,32)/b21-14-.

What are the key properties of 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 569.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 50885302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).