(5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H29FN4O3S3 — CID 6193688

About (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6193688) has the molecular formula C32H29FN4O3S3 and a molecular weight of 632.81 g/mol. Its IUPAC name is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6193688
• Molecular Formula: C32H29FN4O3S3
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.14
• IUPAC Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c2)C1
• InChI: InChI=1S/C32H29FN4O3S3/c1-22-7-6-16-35(19-22)43(39,40)28-11-5-8-24(17-28)30-25(21-37(34-30)27-9-3-2-4-10-27)18-29-31(38)36(32(41)42-29)20-23-12-14-26(33)15-13-23/h2-5,8-15,17-18,21-22H,6-7,16,19-20H2,1H3/b29-18-
• InChIKey: ORCJTSZGDHDTPI-MIXAMLLLSA-N
• XLogP: 6.50
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	6.50
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 (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6193688) is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c2)C1.

What is the InChIKey of (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ORCJTSZGDHDTPI-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H29FN4O3S3/c1-22-7-6-16-35(19-22)43(39,40)28-11-5-8-24(17-28)30-25(21-37(34-30)27-9-3-2-4-10-27)18-29-31(38)36(32(41)42-29)20-23-12-14-26(33)15-13-23/h2-5,8-15,17-18,21-22H,6-7,16,19-20H2,1H3/b29-18-.

What are the key properties of (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 632.81 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6193688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).