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

C35H33N5O3S2 — CID 6068297

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

(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6068297) has the molecular formula C35H33N5O3S2 and a molecular weight of 635.82 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6068297
• Molecular Formula: C35H33N5O3S2
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.20
• IUPAC Name: (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1C
• InChI: InChI=1S/C35H33N5O3S2/c1-5-6-19-43-29-18-17-25(20-23(29)2)31-26(22-38(36-31)27-13-9-7-10-14-27)21-30-33(41)39(35(44)45-30)32-24(3)37(4)40(34(32)42)28-15-11-8-12-16-28/h7-18,20-22H,5-6,19H2,1-4H3/b30-21-
• InChIKey: JSOHREOXQZZOBA-OFWBYEQRSA-N
• XLogP: 7.23
• TPSA: 74.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6068297) is (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1C.

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

The InChIKey is JSOHREOXQZZOBA-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H33N5O3S2/c1-5-6-19-43-29-18-17-25(20-23(29)2)31-26(22-38(36-31)27-13-9-7-10-14-27)21-30-33(41)39(35(44)45-30)32-24(3)37(4)40(34(32)42)28-15-11-8-12-16-28/h7-18,20-22H,5-6,19H2,1-4H3/b30-21-.

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

(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 635.82 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6068297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).