(5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H28N4O4S3 — CID 6193126

About (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6193126) has the molecular formula C28H28N4O4S3 and a molecular weight of 580.76 g/mol. Its IUPAC name is (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6193126
• Molecular Formula: C28H28N4O4S3
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.13
• IUPAC Name: (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)SC(=S)N1CC1CCCO1
• InChI: InChI=1S/C28H28N4O4S3/c33-27-25(38-28(37)31(27)19-23-11-7-15-36-23)17-21-18-32(22-9-2-1-3-10-22)29-26(21)20-8-6-12-24(16-20)39(34,35)30-13-4-5-14-30/h1-3,6,8-10,12,16-18,23H,4-5,7,11,13-15,19H2/b25-17-
• InChIKey: DJMFGXDMLWTBMV-UQQQWYQISA-N
• XLogP: 4.70
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6193126) is (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)SC(=S)N1CC1CCCO1.

What is the InChIKey of (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DJMFGXDMLWTBMV-UQQQWYQISA-N. The full InChI is InChI=1S/C28H28N4O4S3/c33-27-25(38-28(37)31(27)19-23-11-7-15-36-23)17-21-18-32(22-9-2-1-3-10-22)29-26(21)20-8-6-12-24(16-20)39(34,35)30-13-4-5-14-30/h1-3,6,8-10,12,16-18,23H,4-5,7,11,13-15,19H2/b25-17-.

What are the key properties of (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 580.76 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6193126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).