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

C19H19Cl2N3OS — CID 514438

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(Cc2ccncc2)n(C)c1=O
InChIInChI=1S/C19H19Cl2N3OS/c1-12(2)24-18(26-16-10-14(20)9-15(21)11-16)17(23(3)19(24)25)8-13-4-6-22-7-5-13/h4-7,9-12H,8H2,1-3H3
InChIKeyWFAHJZHPWMHZPY-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.21
Rot. Bonds5

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

4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one (PubChem CID 514438) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
PubChem CID514438
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(Cc2ccncc2)n(C)c1=O
InChIInChI=1S/C19H19Cl2N3OS/c1-12(2)24-18(26-16-10-14(20)9-15(21)11-16)17(23(3)19(24)25)8-13-4-6-22-7-5-13/h4-7,9-12H,8H2,1-3H3
InChIKeyWFAHJZHPWMHZPY-UHFFFAOYSA-N
XLogP5.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.21
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-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one (CID 514438) is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(Cc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The InChIKey is WFAHJZHPWMHZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12(2)24-18(26-16-10-14(20)9-15(21)11-16)17(23(3)19(24)25)8-13-4-6-22-7-5-13/h4-7,9-12H,8H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one has a molecular weight of 408.35 g/mol, XLogP of 5.21, 5 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-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one is sourced from PubChem (CID 514438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).