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

C13H14ClN3OS — CID 6148845

IUPAC(5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C\c2ccccc2Cl)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/b11-8-
InChIKeyQDAACMMBTUCDDB-FLIBITNWSA-N
MW295.80 g/mol
LogP2.72
Rot. Bonds2

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

(5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one (PubChem CID 6148845) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
PubChem CID6148845
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C\c2ccccc2Cl)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/b11-8-
InChIKeyQDAACMMBTUCDDB-FLIBITNWSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one (CID 6148845) is (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one is CSC1=N/C(=C\c2ccccc2Cl)C(=O)N1N(C)C.
What is the InChIKey of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
The InChIKey is QDAACMMBTUCDDB-FLIBITNWSA-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/b11-8-.
What are the key properties of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one?
(5Z)-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 (5Z)-5-[(2-chlorophenyl)methylidene]-3-(dimethylamino)-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 6148845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).