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

C30H35N3O2S2 — CID 18806305

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

(5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806305) has the molecular formula C30H35N3O2S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806305
• Molecular Formula: C30H35N3O2S2
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.22
• IUPAC Name: (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCCC)c2)SC1=S
• InChI: InChI=1S/C30H35N3O2S2/c1-3-5-6-7-8-12-18-32-29(34)27(37-30(32)36)21-24-22-33(25-15-10-9-11-16-25)31-28(24)23-14-13-17-26(20-23)35-19-4-2/h9-11,13-17,20-22H,3-8,12,18-19H2,1-2H3/b27-21-
• InChIKey: QAPLZVQUGWHHJE-MEFGMAGPSA-N
• XLogP: 7.89
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	7.89
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': '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)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806305) is (5Z)-3-octyl-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-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCCC)c2)SC1=S.

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

The InChIKey is QAPLZVQUGWHHJE-MEFGMAGPSA-N. The full InChI is InChI=1S/C30H35N3O2S2/c1-3-5-6-7-8-12-18-32-29(34)27(37-30(32)36)21-24-22-33(25-15-10-9-11-16-25)31-28(24)23-14-13-17-26(20-23)35-19-4-2/h9-11,13-17,20-22H,3-8,12,18-19H2,1-2H3/b27-21-.

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

(5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.76 g/mol, XLogP of 7.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-octyl-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).