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

C11H13N3OS2 — CID 16957284

IUPAC(5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1nc(C)c(/C=C2/SC(=S)NC2=O)c1C
InChIInChI=1S/C11H13N3OS2/c1-4-14-7(3)8(6(2)13-14)5-9-10(15)12-11(16)17-9/h5H,4H2,1-3H3,(H,12,15,16)/b9-5+
InChIKeyDNWBUPFGCFVLBM-WEVVVXLNSA-N
MW267.38 g/mol
LogP2.01
Rot. Bonds2

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

(5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 16957284) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID16957284
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name(5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1nc(C)c(/C=C2/SC(=S)NC2=O)c1C
InChIInChI=1S/C11H13N3OS2/c1-4-14-7(3)8(6(2)13-14)5-9-10(15)12-11(16)17-9/h5H,4H2,1-3H3,(H,12,15,16)/b9-5+
InChIKeyDNWBUPFGCFVLBM-WEVVVXLNSA-N
XLogP2.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.01
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 (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 16957284) is (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1nc(C)c(/C=C2/SC(=S)NC2=O)c1C.
What is the InChIKey of (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DNWBUPFGCFVLBM-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-4-14-7(3)8(6(2)13-14)5-9-10(15)12-11(16)17-9/h5H,4H2,1-3H3,(H,12,15,16)/b9-5+.
What are the key properties of (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 267.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 16957284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).