(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C8H6ClN3OS2 — CID 19618232

IUPAC(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1ncc(Cl)c1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C8H6ClN3OS2/c1-12-5(4(9)3-10-12)2-6-7(13)11-8(14)15-6/h2-3H,1H3,(H,11,13,14)/b6-2+
InChIKeyAQWWBIORVXZUBB-QHHAFSJGSA-N
MW259.74 g/mol
LogP1.56
Rot. Bonds1

About (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19618232) has the molecular formula C8H6ClN3OS2 and a molecular weight of 259.74 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19618232
Molecular FormulaC8H6ClN3OS2
Molecular Weight259.74 g/mol
Exact Mass258.96
IUPAC Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1ncc(Cl)c1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C8H6ClN3OS2/c1-12-5(4(9)3-10-12)2-6-7(13)11-8(14)15-6/h2-3H,1H3,(H,11,13,14)/b6-2+
InChIKeyAQWWBIORVXZUBB-QHHAFSJGSA-N
XLogP1.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.56
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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Related Compounds

5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3264017
(5Z)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 1236047
(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 164611061
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5Z)-5-[[2-(2,4-dichlorophenyl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643980
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268563
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126022054
(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 150847868
(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54603528
(5E)-5-[(3-chloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580024

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19618232) is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1ncc(Cl)c1/C=C1/SC(=S)NC1=O.
What is the InChIKey of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AQWWBIORVXZUBB-QHHAFSJGSA-N. The full InChI is InChI=1S/C8H6ClN3OS2/c1-12-5(4(9)3-10-12)2-6-7(13)11-8(14)15-6/h2-3H,1H3,(H,11,13,14)/b6-2+.
What are the key properties of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 259.74 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19618232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).