5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one

C16H20ClN3O2S — CID 22130779

IUPAC5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one
SMILESCN1OC1=O.Cc1nc(C(C)C)c(Sc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H17ClN2S.C2H3NO2/c1-9(2)13-14(17(4)10(3)16-13)18-12-7-5-6-11(15)8-12;1-3-2(4)5-3/h5-9H,1-4H3;1H3
InChIKeyRYIZEOQYTIHTAK-UHFFFAOYSA-N
MW353.88 g/mol
LogP4.64
Rot. Bonds3

About 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one

5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one (PubChem CID 22130779) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one
PubChem CID22130779
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one
SMILESCN1OC1=O.Cc1nc(C(C)C)c(Sc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H17ClN2S.C2H3NO2/c1-9(2)13-14(17(4)10(3)16-13)18-12-7-5-6-11(15)8-12;1-3-2(4)5-3/h5-9H,1-4H3;1H3
InChIKeyRYIZEOQYTIHTAK-UHFFFAOYSA-N
XLogP4.64
TPSA50.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine;hydrochloride
CID 22130251
4-[[5-(3-chlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130214
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978488
3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid
CID 67558611
N-[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]acetamide
CID 67559740
2,4-bis[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]-2,4-dimethylpentan-3-one
CID 21147120
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539
[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylurea
CID 21147125
3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
CID 22130571
(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine
CID 135706019
(NE)-N-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 135619606
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one (CID 22130779) is 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one is CN1OC1=O.Cc1nc(C(C)C)c(Sc2cccc(Cl)c2)n1C.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one?
The InChIKey is RYIZEOQYTIHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S.C2H3NO2/c1-9(2)13-14(17(4)10(3)16-13)18-12-7-5-6-11(15)8-12;1-3-2(4)5-3/h5-9H,1-4H3;1H3.
What are the key properties of 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one?
5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one has a molecular weight of 353.88 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one is sourced from PubChem (CID 22130779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).