(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17N3O3S4 — CID 5344354

IUPAC(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17N3O3S4/c25-20-18(30-21(28)24(20)16-8-10-31(26,27)13-16)11-14-12-23(15-5-2-1-3-6-15)22-19(14)17-7-4-9-29-17/h1-7,9,11-12,16H,8,10,13H2/b18-11-
InChIKeyWDJGCBSKIGCWRB-WQRHYEAKSA-N
MW487.65 g/mol
LogP3.99
Rot. Bonds4

About (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5344354) has the molecular formula C21H17N3O3S4 and a molecular weight of 487.65 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5344354
Molecular FormulaC21H17N3O3S4
Molecular Weight487.65 g/mol
Exact Mass487.02
IUPAC Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17N3O3S4/c25-20-18(30-21(28)24(20)16-8-10-31(26,27)13-16)11-14-12-23(15-5-2-1-3-6-15)22-19(14)17-7-4-9-29-17/h1-7,9,11-12,16H,8,10,13H2/b18-11-
InChIKeyWDJGCBSKIGCWRB-WQRHYEAKSA-N
XLogP3.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5344354) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WDJGCBSKIGCWRB-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H17N3O3S4/c25-20-18(30-21(28)24(20)16-8-10-31(26,27)13-16)11-14-12-23(15-5-2-1-3-6-15)22-19(14)17-7-4-9-29-17/h1-7,9,11-12,16H,8,10,13H2/b18-11-.
What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.65 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5344354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).