(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C22H24N2O2S — CID 19546723

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S
InChIInChI=1S/C22H24N2O2S/c1-5-26-19-9-7-6-8-18(19)24-20(25)17(23-21(24)27)14-15-10-12-16(13-11-15)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,27)/b17-14+
InChIKeyLDPFHXMCMINRMI-SAPNQHFASA-N
MW380.51 g/mol
LogP4.64
Rot. Bonds4

About (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546723) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546723
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S
InChIInChI=1S/C22H24N2O2S/c1-5-26-19-9-7-6-8-18(19)24-20(25)17(23-21(24)27)14-15-10-12-16(13-11-15)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,27)/b17-14+
InChIKeyLDPFHXMCMINRMI-SAPNQHFASA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
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)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546683
(5E)-3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546801
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546537
(5E)-5-[(4-bromo-1-ethylpyrazol-3-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786647

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546723) is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LDPFHXMCMINRMI-SAPNQHFASA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-5-26-19-9-7-6-8-18(19)24-20(25)17(23-21(24)27)14-15-10-12-16(13-11-15)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,27)/b17-14+.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 380.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).