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

C26H27N3O2S2 — CID 18806302

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

(5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806302) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806302
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCCC)c2)SC1=S
• InChI: InChI=1S/C26H27N3O2S2/c1-3-5-14-28-25(30)23(33-26(28)32)17-20-18-29(21-11-7-6-8-12-21)27-24(20)19-10-9-13-22(16-19)31-15-4-2/h6-13,16-18H,3-5,14-15H2,1-2H3/b23-17-
• InChIKey: JFDNIZSHTRBQBR-QJOMJCCJSA-N
• XLogP: 6.33
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.33
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-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806302) is (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCCC)c2)SC1=S.

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

The InChIKey is JFDNIZSHTRBQBR-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-3-5-14-28-25(30)23(33-26(28)32)17-20-18-29(21-11-7-6-8-12-21)27-24(20)19-10-9-13-22(16-19)31-15-4-2/h6-13,16-18H,3-5,14-15H2,1-2H3/b23-17-.

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

(5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.66 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).