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

C36H34N6O4S3 — CID 18806573

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

(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806573) has the molecular formula C36H34N6O4S3 and a molecular weight of 710.91 g/mol. Its IUPAC name is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806573
• Molecular Formula: C36H34N6O4S3
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.18
• IUPAC Name: (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C36H34N6O4S3/c1-24-17-19-39(20-18-24)49(45,46)30-16-10-11-26(21-30)32-27(23-40(37-32)28-12-6-4-7-13-28)22-31-34(43)41(36(47)48-31)33-25(2)38(3)42(35(33)44)29-14-8-5-9-15-29/h4-16,21-24H,17-20H2,1-3H3/b31-22-
• InChIKey: JKRDYVVLXBVMFT-VAMRJTSQSA-N
• XLogP: 6.16
• TPSA: 102.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806573) is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)SC2=S)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is JKRDYVVLXBVMFT-VAMRJTSQSA-N. The full InChI is InChI=1S/C36H34N6O4S3/c1-24-17-19-39(20-18-24)49(45,46)30-16-10-11-26(21-30)32-27(23-40(37-32)28-12-6-4-7-13-28)22-31-34(43)41(36(47)48-31)33-25(2)38(3)42(35(33)44)29-14-8-5-9-15-29/h4-16,21-24H,17-20H2,1-3H3/b31-22-.

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

(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 710.91 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).