5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one

C13H14ClN3OS — CID 2726752

IUPAC5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccccc2Cl)C(=O)N1N(C)C
InChIInChI=1S/C13H14ClN3OS/c1-16(2)17-12(18)11(15-13(17)19-3)8-9-6-4-5-7-10(9)14/h4-8H,1-3H3
InChIKeyQDAACMMBTUCDDB-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.72
Rot. Bonds2

About 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one

5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one (PubChem CID 2726752) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
PubChem CID2726752
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccccc2Cl)C(=O)N1N(C)C
InChIInChI=1S/C13H14ClN3OS/c1-16(2)17-12(18)11(15-13(17)19-3)8-9-6-4-5-7-10(9)14/h4-8H,1-3H3
InChIKeyQDAACMMBTUCDDB-UHFFFAOYSA-N
XLogP2.72
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 6148845
5-(2,6-dichlorobenzylidene)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6(5H)-one
CID 851058
5-benzylidene-3-methyl-2-(methylsulfanyl)-3,5-dihydro-4H-imidazol-4-one
CID 1781845
4-(3-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 5919806
4-(4-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 6090842
5-(2-chlorobenzylidene)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6(5H)-one
CID 851056
2-Methylthio-3-methyl-5-benzylidene-4-imidazolone
CID 4245807
(4Z)-4-[(2-chlorophenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-5-one
CID 135536651
(2Z)-2-[(2-chlorophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
CID 1281702
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
CID 135419074
(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
CID 135504718
(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one
CID 5470558

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one (CID 2726752) is 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one is CSC1=NC(=Cc2ccccc2Cl)C(=O)N1N(C)C.
What is the InChIKey of 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The InChIKey is QDAACMMBTUCDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-16(2)17-12(18)11(15-13(17)19-3)8-9-6-4-5-7-10(9)14/h4-8H,1-3H3.
What are the key properties of 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one has a molecular weight of 295.80 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 2726752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).