3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

C30H36N4O3S3 — CID 4700864

About 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 4700864) has the molecular formula C30H36N4O3S3 and a molecular weight of 596.84 g/mol. Its IUPAC name is 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 4700864
• Molecular Formula: C30H36N4O3S3
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.19
• IUPAC Name: 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(CCC)CCC)c2)SC1=S
• InChI: InChI=1S/C30H36N4O3S3/c1-4-7-11-19-33-29(35)27(39-30(33)38)21-24-22-34(25-14-9-8-10-15-25)31-28(24)23-13-12-16-26(20-23)40(36,37)32(17-5-2)18-6-3/h8-10,12-16,20-22H,4-7,11,17-19H2,1-3H3
• InChIKey: NGXGFDFBHVTHNE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 4700864) is 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

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

The canonical SMILES for 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(CCC)CCC)c2)SC1=S.

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

The InChIKey is NGXGFDFBHVTHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S3/c1-4-7-11-19-33-29(35)27(39-30(33)38)21-24-22-34(25-14-9-8-10-15-25)31-28(24)23-13-12-16-26(20-23)40(36,37)32(17-5-2)18-6-3/h8-10,12-16,20-22H,4-7,11,17-19H2,1-3H3.

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

3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 596.84 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 4700864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).