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

C30H34N4O3S3 — CID 6193320

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

3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 6193320) has the molecular formula C30H34N4O3S3 and a molecular weight of 594.83 g/mol. Its IUPAC name is 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 6193320
• Molecular Formula: C30H34N4O3S3
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.18
• IUPAC Name: 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)c1
• InChI: InChI=1S/C30H34N4O3S3/c1-3-17-32(18-4-2)40(36,37)26-16-10-11-22(19-26)28-23(21-33(31-28)24-12-6-5-7-13-24)20-27-29(35)34(30(38)39-27)25-14-8-9-15-25/h5-7,10-13,16,19-21,25H,3-4,8-9,14-15,17-18H2,1-2H3/b27-20-
• InChIKey: KYZFQHYYLUVQEX-OOAXWGSJSA-N
• XLogP: 6.49
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	6.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 6193320) is 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

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

The canonical SMILES for 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)c1.

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

The InChIKey is KYZFQHYYLUVQEX-OOAXWGSJSA-N. The full InChI is InChI=1S/C30H34N4O3S3/c1-3-17-32(18-4-2)40(36,37)26-16-10-11-22(19-26)28-23(21-33(31-28)24-12-6-5-7-13-24)20-27-29(35)34(30(38)39-27)25-14-8-9-15-25/h5-7,10-13,16,19-21,25H,3-4,8-9,14-15,17-18H2,1-2H3/b27-20-.

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

3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 594.83 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 6193320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).