(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one

C14H13ClN2O3S — CID 25183891

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCCCl
InChIInChI=1S/C14H13ClN2O3S/c1-17-13(18)10(16-14(17)21-5-4-15)6-9-2-3-11-12(7-9)20-8-19-11/h2-3,6-7H,4-5,8H2,1H3/b10-6+
InChIKeyVSCBEVIJMHOOSE-UXBLZVDNSA-N
MW324.79 g/mol
LogP2.56
Rot. Bonds3

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one (PubChem CID 25183891) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
PubChem CID25183891
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCCCl
InChIInChI=1S/C14H13ClN2O3S/c1-17-13(18)10(16-14(17)21-5-4-15)6-9-2-3-11-12(7-9)20-8-19-11/h2-3,6-7H,4-5,8H2,1H3/b10-6+
InChIKeyVSCBEVIJMHOOSE-UXBLZVDNSA-N
XLogP2.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
CID 25183925
2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
CID 102287431
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504259
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
CID 1474793
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one (CID 25183891) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one is CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCCCl.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one?
The InChIKey is VSCBEVIJMHOOSE-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-17-13(18)10(16-14(17)21-5-4-15)6-9-2-3-11-12(7-9)20-8-19-11/h2-3,6-7H,4-5,8H2,1H3/b10-6+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one has a molecular weight of 324.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one is sourced from PubChem (CID 25183891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).