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

C17H17BrN4O2S — CID 135786647

IUPAC(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2nn(CC)cc2Br)NC1=S
InChIInChI=1S/C17H17BrN4O2S/c1-3-21-10-11(18)12(20-21)9-13-16(23)22(17(25)19-13)14-7-5-6-8-15(14)24-4-2/h5-10H,3-4H2,1-2H3,(H,19,25)/b13-9+
InChIKeyCZJBQFQAZYCQSQ-UKTHLTGXSA-N
MW421.32 g/mol
LogP3.33
Rot. Bonds5

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

(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786647) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786647
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2nn(CC)cc2Br)NC1=S
InChIInChI=1S/C17H17BrN4O2S/c1-3-21-10-11(18)12(20-21)9-13-16(23)22(17(25)19-13)14-7-5-6-8-15(14)24-4-2/h5-10H,3-4H2,1-2H3,(H,19,25)/b13-9+
InChIKeyCZJBQFQAZYCQSQ-UKTHLTGXSA-N
XLogP3.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.33
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-(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)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546659
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546537
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546803
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 135786647) is (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2nn(CC)cc2Br)NC1=S.
What is the InChIKey of (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CZJBQFQAZYCQSQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-3-21-10-11(18)12(20-21)9-13-16(23)22(17(25)19-13)14-7-5-6-8-15(14)24-4-2/h5-10H,3-4H2,1-2H3,(H,19,25)/b13-9+.
What are the key properties of (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 421.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).