4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one

C20H21Cl2N3O2S — CID 18669470

IUPAC4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
SMILESCOC(c1cccnc1)c1c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c(=O)n1C
InChIInChI=1S/C20H21Cl2N3O2S/c1-12(2)25-19(28-16-9-14(21)8-15(22)10-16)17(24(3)20(25)26)18(27-4)13-6-5-7-23-11-13/h5-12,18H,1-4H3
InChIKeyMFJWYSQDDMXUKQ-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.36
Rot. Bonds6

About 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one

4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one (PubChem CID 18669470) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
PubChem CID18669470
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
SMILESCOC(c1cccnc1)c1c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c(=O)n1C
InChIInChI=1S/C20H21Cl2N3O2S/c1-12(2)25-19(28-16-9-14(21)8-15(22)10-16)17(24(3)20(25)26)18(27-4)13-6-5-7-23-11-13/h5-12,18H,1-4H3
InChIKeyMFJWYSQDDMXUKQ-UHFFFAOYSA-N
XLogP5.36
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.36
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-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one (CID 18669470) is 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one is COC(c1cccnc1)c1c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c(=O)n1C.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one?
The InChIKey is MFJWYSQDDMXUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-12(2)25-19(28-16-9-14(21)8-15(22)10-16)17(24(3)20(25)26)18(27-4)13-6-5-7-23-11-13/h5-12,18H,1-4H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one has a molecular weight of 438.38 g/mol, XLogP of 5.36, 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-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 18669470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).