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

C13H8ClN3OS2 — CID 150847868

IUPAC(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C13H8ClN3OS2/c14-9-2-1-3-10(5-9)17-7-8(6-15-17)4-11-12(18)16-13(19)20-11/h1-7H,(H,16,18,19)/b11-4-
InChIKeyKPJZPKNKTDAFNI-WCIBSUBMSA-N
MW321.81 g/mol
LogP3.01
Rot. Bonds2

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

(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 150847868) has the molecular formula C13H8ClN3OS2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID150847868
Molecular FormulaC13H8ClN3OS2
Molecular Weight321.81 g/mol
Exact Mass320.98
IUPAC Name(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C13H8ClN3OS2/c14-9-2-1-3-10(5-9)17-7-8(6-15-17)4-11-12(18)16-13(19)20-11/h1-7H,(H,16,18,19)/b11-4-
InChIKeyKPJZPKNKTDAFNI-WCIBSUBMSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 150847868) is (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KPJZPKNKTDAFNI-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H8ClN3OS2/c14-9-2-1-3-10(5-9)17-7-8(6-15-17)4-11-12(18)16-13(19)20-11/h1-7H,(H,16,18,19)/b11-4-.
What are the key properties of (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.81 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 150847868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).