(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

C19H18N2O2S — CID 134974532

IUPAC(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CN2C(=S)N(C)C(=O)/C2=C\c2ccccc2)cc1
InChIInChI=1S/C19H18N2O2S/c1-20-18(22)17(12-14-6-4-3-5-7-14)21(19(20)24)13-15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/b17-12+
InChIKeySAJXICJVFJSFFO-SFQUDFHCSA-N
MW338.43 g/mol
LogP3.30
Rot. Bonds4

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

(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 134974532) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID134974532
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CN2C(=S)N(C)C(=O)/C2=C\c2ccccc2)cc1
InChIInChI=1S/C19H18N2O2S/c1-20-18(22)17(12-14-6-4-3-5-7-14)21(19(20)24)13-15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/b17-12+
InChIKeySAJXICJVFJSFFO-SFQUDFHCSA-N
XLogP3.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
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

methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 25185443
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione;hydrochloride
CID 44581101
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5E)-3-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2178293
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515213
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3667938

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 134974532) is (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(CN2C(=S)N(C)C(=O)/C2=C\c2ccccc2)cc1.
What is the InChIKey of (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SAJXICJVFJSFFO-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-20-18(22)17(12-14-6-4-3-5-7-14)21(19(20)24)13-15-8-10-16(23-2)11-9-15/h3-12H,13H2,1-2H3/b17-12+.
What are the key properties of (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 338.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 134974532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).