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

C17H18N4O2S — CID 19288359

IUPAC(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(CN2C(=O)/C(=C\c3ccccc3OC)NC2=S)cn1
InChIInChI=1S/C17H18N4O2S/c1-3-20-10-12(9-18-20)11-21-16(22)14(19-17(21)24)8-13-6-4-5-7-15(13)23-2/h4-10H,3,11H2,1-2H3,(H,19,24)/b14-8+
InChIKeyIFEJTUHUGDVBKE-RIYZIHGNSA-N
MW342.42 g/mol
LogP2.17
Rot. Bonds5

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

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288359) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19288359
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(CN2C(=O)/C(=C\c3ccccc3OC)NC2=S)cn1
InChIInChI=1S/C17H18N4O2S/c1-3-20-10-12(9-18-20)11-21-16(22)14(19-17(21)24)8-13-6-4-5-7-15(13)23-2/h4-10H,3,11H2,1-2H3,(H,19,24)/b14-8+
InChIKeyIFEJTUHUGDVBKE-RIYZIHGNSA-N
XLogP2.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288335
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19288305
5-[(2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 4076405
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288322
2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19289907
(5E)-5-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19288301
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19288302
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289851
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19289846
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289777
(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289839

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288359) is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccccc3OC)NC2=S)cn1.
What is the InChIKey of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IFEJTUHUGDVBKE-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-20-10-12(9-18-20)11-21-16(22)14(19-17(21)24)8-13-6-4-5-7-15(13)23-2/h4-10H,3,11H2,1-2H3,(H,19,24)/b14-8+.
What are the key properties of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).