4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one

C21H22Cl2N2O2S — CID 10181538

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H22Cl2N2O2S/c1-14(2)25-20(28-18-10-16(22)9-17(23)11-18)19(24(3)21(25)26)13-27-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyDLEZAJAXGJZUHQ-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.94
Rot. Bonds7

About 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one

4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one (PubChem CID 10181538) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
PubChem CID10181538
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H22Cl2N2O2S/c1-14(2)25-20(28-18-10-16(22)9-17(23)11-18)19(24(3)21(25)26)13-27-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyDLEZAJAXGJZUHQ-UHFFFAOYSA-N
XLogP5.94
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one (CID 10181538) is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccccc2)n(C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one?
The InChIKey is DLEZAJAXGJZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-14(2)25-20(28-18-10-16(22)9-17(23)11-18)19(24(3)21(25)26)13-27-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one has a molecular weight of 437.39 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 10181538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).