(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C11H13ClN4OS — CID 135786580

IUPAC(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(Cl)cnn2CC)NC1=S
InChIInChI=1S/C11H13ClN4OS/c1-3-15-10(17)8(14-11(15)18)5-9-7(12)6-13-16(9)4-2/h5-6H,3-4H2,1-2H3,(H,14,18)/b8-5+
InChIKeyGRYQIJSYHANKQM-VMPITWQZSA-N
MW284.77 g/mol
LogP1.63
Rot. Bonds3

About (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786580) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID135786580
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(Cl)cnn2CC)NC1=S
InChIInChI=1S/C11H13ClN4OS/c1-3-15-10(17)8(14-11(15)18)5-9-7(12)6-13-16(9)4-2/h5-6H,3-4H2,1-2H3,(H,14,18)/b8-5+
InChIKeyGRYQIJSYHANKQM-VMPITWQZSA-N
XLogP1.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 135786580) is (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2c(Cl)cnn2CC)NC1=S.
What is the InChIKey of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GRYQIJSYHANKQM-VMPITWQZSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-3-15-10(17)8(14-11(15)18)5-9-7(12)6-13-16(9)4-2/h5-6H,3-4H2,1-2H3,(H,14,18)/b8-5+.
What are the key properties of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 284.77 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).