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

C13H17N3OS2 — CID 6143406

IUPAC(5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2c(C)nn(CC)c2C)SC1=S
InChIInChI=1S/C13H17N3OS2/c1-5-15-12(17)11(19-13(15)18)7-10-8(3)14-16(6-2)9(10)4/h7H,5-6H2,1-4H3/b11-7-
InChIKeyPPHSQJYZCZGYLM-XFFZJAGNSA-N
MW295.43 g/mol
LogP2.74
Rot. Bonds3

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

(5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6143406) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6143406
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name(5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2c(C)nn(CC)c2C)SC1=S
InChIInChI=1S/C13H17N3OS2/c1-5-15-12(17)11(19-13(15)18)7-10-8(3)14-16(6-2)9(10)4/h7H,5-6H2,1-4H3/b11-7-
InChIKeyPPHSQJYZCZGYLM-XFFZJAGNSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
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)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6143406) is (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2c(C)nn(CC)c2C)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PPHSQJYZCZGYLM-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-5-15-12(17)11(19-13(15)18)7-10-8(3)14-16(6-2)9(10)4/h7H,5-6H2,1-4H3/b11-7-.
What are the key properties of (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).