(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H31N3O3S3 — CID 6192186

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

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192186) has the molecular formula C32H31N3O3S3 and a molecular weight of 601.82 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192186
• Molecular Formula: C32H31N3O3S3
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.15
• IUPAC Name: (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C32H31N3O3S3/c1-4-18-40-26-13-11-23(12-14-26)30-24(21-35(33-30)25-8-6-5-7-9-25)20-29-31(36)34(32(39)41-29)17-16-22-10-15-27(37-2)28(19-22)38-3/h5-15,19-21H,4,16-18H2,1-3H3/b29-20-
• InChIKey: KPSCGLFEZSQSLE-BRPDVVIDSA-N
• XLogP: 7.50
• TPSA: 56.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192186) is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1.

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

The InChIKey is KPSCGLFEZSQSLE-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H31N3O3S3/c1-4-18-40-26-13-11-23(12-14-26)30-24(21-35(33-30)25-8-6-5-7-9-25)20-29-31(36)34(32(39)41-29)17-16-22-10-15-27(37-2)28(19-22)38-3/h5-15,19-21H,4,16-18H2,1-3H3/b29-20-.

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

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 601.82 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).