3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C35H37N3O4S2 — CID 4681823

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4681823) has the molecular formula C35H37N3O4S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4681823
• Molecular Formula: C35H37N3O4S2
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.22
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)c(C)c3)SC2=S)cc1OC
• InChI: InChI=1S/C35H37N3O4S2/c1-23(2)16-18-42-29-14-12-26(19-24(29)3)33-27(22-38(36-33)28-9-7-6-8-10-28)21-32-34(39)37(35(43)44-32)17-15-25-11-13-30(40-4)31(20-25)41-5/h6-14,19-23H,15-18H2,1-5H3
• InChIKey: ZKXPVRPBWXOVRV-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 65.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	7.73
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 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4681823) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)c(C)c3)SC2=S)cc1OC.

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

The InChIKey is ZKXPVRPBWXOVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4S2/c1-23(2)16-18-42-29-14-12-26(19-24(29)3)33-27(22-38(36-33)28-9-7-6-8-10-28)21-32-34(39)37(35(43)44-32)17-15-25-11-13-30(40-4)31(20-25)41-5/h6-14,19-23H,15-18H2,1-5H3.

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 627.83 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4681823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).