(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one

C13H14N2O3S — CID 135445603

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(SC)NC2=O)cc1OC
InChIInChI=1S/C13H14N2O3S/c1-17-10-5-4-8(7-11(10)18-2)6-9-12(16)15-13(14-9)19-3/h4-7H,1-3H3,(H,14,15,16)/b9-6+
InChIKeyXGVKWXYHPAGRPN-RMKNXTFCSA-N
MW278.33 g/mol
LogP1.89
Rot. Bonds3

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one (PubChem CID 135445603) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
PubChem CID135445603
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(SC)NC2=O)cc1OC
InChIInChI=1S/C13H14N2O3S/c1-17-10-5-4-8(7-11(10)18-2)6-9-12(16)15-13(14-9)19-3/h4-7H,1-3H3,(H,14,15,16)/b9-6+
InChIKeyXGVKWXYHPAGRPN-RMKNXTFCSA-N
XLogP1.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one (CID 135445603) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(SC)NC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The InChIKey is XGVKWXYHPAGRPN-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-10-5-4-8(7-11(10)18-2)6-9-12(16)15-13(14-9)19-3/h4-7H,1-3H3,(H,14,15,16)/b9-6+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one has a molecular weight of 278.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135445603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).