(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one

C13H14N2OS — CID 70809000

IUPAC(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
SMILESCSc1ccc(/C=C2\N=C(C)N(C)C2=O)cc1
InChIInChI=1S/C13H14N2OS/c1-9-14-12(13(16)15(9)2)8-10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyAHHJNDNUMQCCLI-WQLSENKSSA-N
MW246.33 g/mol
LogP2.64
Rot. Bonds2

About (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one

(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one (PubChem CID 70809000) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
PubChem CID70809000
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
SMILESCSc1ccc(/C=C2\N=C(C)N(C)C2=O)cc1
InChIInChI=1S/C13H14N2OS/c1-9-14-12(13(16)15(9)2)8-10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyAHHJNDNUMQCCLI-WQLSENKSSA-N
XLogP2.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one (CID 70809000) is (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one is CSc1ccc(/C=C2\N=C(C)N(C)C2=O)cc1.
What is the InChIKey of (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The InChIKey is AHHJNDNUMQCCLI-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-14-12(13(16)15(9)2)8-10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-.
What are the key properties of (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one has a molecular weight of 246.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 70809000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).