4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide

C25H20N4O5S3 — CID 3114636

About 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide

4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide (PubChem CID 3114636) has the molecular formula C25H20N4O5S3 and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
• PubChem CID: 3114636
• Molecular Formula: C25H20N4O5S3
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.06
• IUPAC Name: 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
• SMILES: Cc1c(N2C(=O)C(=Cc3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H20N4O5S3/c1-15-22(24(31)29(27(15)2)17-6-4-3-5-7-17)28-23(30)21(36-25(28)35)14-18-10-13-20(34-18)16-8-11-19(12-9-16)37(26,32)33/h3-14H,1-2H3,(H2,26,32,33)
• InChIKey: DHMTYCYPRHGWQO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 120.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?

The IUPAC name of 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide (CID 3114636) is 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide is Cc1c(N2C(=O)C(=Cc3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?

The InChIKey is DHMTYCYPRHGWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S3/c1-15-22(24(31)29(27(15)2)17-6-4-3-5-7-17)28-23(30)21(36-25(28)35)14-18-10-13-20(34-18)16-8-11-19(12-9-16)37(26,32)33/h3-14H,1-2H3,(H2,26,32,33).

What are the key properties of 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?

4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3114636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).