(5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H21N3O3S2 — CID 118712181

About (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118712181) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 118712181
• Molecular Formula: C25H21N3O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.10
• IUPAC Name: (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C25H21N3O3S2/c1-30-19-11-9-18(10-12-19)22-14-21(17-6-3-2-4-7-17)26-28(22)16-23-24(29)27(25(32)33-23)15-20-8-5-13-31-20/h2-13,16,22H,14-15H2,1H3/b23-16-
• InChIKey: IHWBRIMRQHOOAC-KQWNVCNZSA-N
• XLogP: 5.34
• TPSA: 58.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118712181) is (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IHWBRIMRQHOOAC-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-30-19-11-9-18(10-12-19)22-14-21(17-6-3-2-4-7-17)26-28(22)16-23-24(29)27(25(32)33-23)15-20-8-5-13-31-20/h2-13,16,22H,14-15H2,1H3/b23-16-.

What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(furan-2-ylmethyl)-5-[[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118712181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).