4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one

C19H19Cl2N3O2S — CID 514439

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COc2ccncc2)n(C)c1=O
InChIInChI=1S/C19H19Cl2N3O2S/c1-12(2)24-18(27-16-9-13(20)8-14(21)10-16)17(23(3)19(24)25)11-26-15-4-6-22-7-5-15/h4-10,12H,11H2,1-3H3
InChIKeyXDFQQJPBZQVKQR-UHFFFAOYSA-N
MW424.35 g/mol
LogP5.20
Rot. Bonds6

About 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one

4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one (PubChem CID 514439) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one
PubChem CID514439
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COc2ccncc2)n(C)c1=O
InChIInChI=1S/C19H19Cl2N3O2S/c1-12(2)24-18(27-16-9-13(20)8-14(21)10-16)17(23(3)19(24)25)11-26-15-4-6-22-7-5-15/h4-10,12H,11H2,1-3H3
InChIKeyXDFQQJPBZQVKQR-UHFFFAOYSA-N
XLogP5.20
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one (CID 514439) is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one?
The InChIKey is XDFQQJPBZQVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c1-12(2)24-18(27-16-9-13(20)8-14(21)10-16)17(23(3)19(24)25)11-26-15-4-6-22-7-5-15/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one has a molecular weight of 424.35 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-yloxymethyl)imidazol-2-one is sourced from PubChem (CID 514439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).