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

C17H17ClN4OS — CID 135786746

IUPAC(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Cl)c1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C17H17ClN4OS/c1-3-21-15(13(18)10-19-21)9-14-16(23)22(17(24)20-14)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,24)/b14-9-
InChIKeyQHMDFGNITOKBBD-ZROIWOOFSA-N
MW360.87 g/mol
LogP3.38
Rot. Bonds4

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

(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786746) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786746
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Cl)c1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C17H17ClN4OS/c1-3-21-15(13(18)10-19-21)9-14-16(23)22(17(24)20-14)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,24)/b14-9-
InChIKeyQHMDFGNITOKBBD-ZROIWOOFSA-N
XLogP3.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.38
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 (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 135786746) is (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is CCn1ncc(Cl)c1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QHMDFGNITOKBBD-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-3-21-15(13(18)10-19-21)9-14-16(23)22(17(24)20-14)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,24)/b14-9-.
What are the key properties of (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 360.87 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).