(5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H29N3O2S2 — CID 6245261

About (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6245261) has the molecular formula C32H29N3O2S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6245261
• Molecular Formula: C32H29N3O2S2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.17
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C32H29N3O2S2/c36-31-29(39-32(38)35(31)27-14-8-3-9-15-27)20-25-21-34(26-12-6-2-7-13-26)33-30(25)24-16-18-28(19-17-24)37-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,16-21,27H,3,8-9,14-15,22H2/b29-20-
• InChIKey: RUHRCMBICMHAFH-BRPDVVIDSA-N
• XLogP: 7.65
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6245261) is (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1C1CCCCC1.

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

The InChIKey is RUHRCMBICMHAFH-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H29N3O2S2/c36-31-29(39-32(38)35(31)27-14-8-3-9-15-27)20-25-21-34(26-12-6-2-7-13-26)33-30(25)24-16-18-28(19-17-24)37-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,16-21,27H,3,8-9,14-15,22H2/b29-20-.

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

(5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 551.74 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).