(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C23H22N4O2S — CID 19546537

IUPAC(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C23H22N4O2S/c1-4-29-21-13-9-8-12-20(21)26-22(28)19(24-23(26)30)14-18-15(2)25-27(16(18)3)17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,24,30)/b19-14+
InChIKeyNJXKQDOSQKMMAQ-XMHGGMMESA-N
MW418.52 g/mol
LogP4.15
Rot. Bonds5

About (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546537) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546537
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C23H22N4O2S/c1-4-29-21-13-9-8-12-20(21)26-22(28)19(24-23(26)30)14-18-15(2)25-27(16(18)3)17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,24,30)/b19-14+
InChIKeyNJXKQDOSQKMMAQ-XMHGGMMESA-N
XLogP4.15
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.15
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)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546723
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 19549118
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547000
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786647
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546803

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546537) is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S.
What is the InChIKey of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NJXKQDOSQKMMAQ-XMHGGMMESA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-4-29-21-13-9-8-12-20(21)26-22(28)19(24-23(26)30)14-18-15(2)25-27(16(18)3)17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,24,30)/b19-14+.
What are the key properties of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).