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

C10H11N3OS2 — CID 4147488

IUPAC5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(C=C2SC(=S)NC2=O)c(C)n1
InChIInChI=1S/C10H11N3OS2/c1-3-13-5-7(6(2)12-13)4-8-9(14)11-10(15)16-8/h4-5H,3H2,1-2H3,(H,11,14,15)
InChIKeyYHZQXRRMJQRBAK-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.70
Rot. Bonds2

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

5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4147488) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4147488
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(C=C2SC(=S)NC2=O)c(C)n1
InChIInChI=1S/C10H11N3OS2/c1-3-13-5-7(6(2)12-13)4-8-9(14)11-10(15)16-8/h4-5H,3H2,1-2H3,(H,11,14,15)
InChIKeyYHZQXRRMJQRBAK-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.70
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

(E)-5-((1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 1236050
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844536
5-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1235243
3-ethyl-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1233738
(5E)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 1236046
5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1237580
5-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 1767445
5-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 1768069
(E)-5-((1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 16957284
(E)-5-((1,5-dimethyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 1237582
5-[(Z)-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-2-thioxo-1,3-thiazolan-4-one
CID 5776541
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 845141

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4147488) is 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1cc(C=C2SC(=S)NC2=O)c(C)n1.
What is the InChIKey of 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YHZQXRRMJQRBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c1-3-13-5-7(6(2)12-13)4-8-9(14)11-10(15)16-8/h4-5H,3H2,1-2H3,(H,11,14,15).
What are the key properties of 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 253.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4147488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).