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

C20H21Cl2N3OS — CID 514437

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
SMILESCCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O
InChIInChI=1S/C20H21Cl2N3OS/c1-4-24-18(9-14-5-7-23-8-6-14)19(25(13(2)3)20(24)26)27-17-11-15(21)10-16(22)12-17/h5-8,10-13H,4,9H2,1-3H3
InChIKeyIINNEAQBERGQNV-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.69
Rot. Bonds6

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

4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one (PubChem CID 514437) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
PubChem CID514437
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one
SMILESCCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O
InChIInChI=1S/C20H21Cl2N3OS/c1-4-24-18(9-14-5-7-23-8-6-14)19(25(13(2)3)20(24)26)27-17-11-15(21)10-16(22)12-17/h5-8,10-13H,4,9H2,1-3H3
InChIKeyIINNEAQBERGQNV-UHFFFAOYSA-N
XLogP5.69
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.69
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-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one (CID 514437) is 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one is CCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
The InChIKey is IINNEAQBERGQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-4-24-18(9-14-5-7-23-8-6-14)19(25(13(2)3)20(24)26)27-17-11-15(21)10-16(22)12-17/h5-8,10-13H,4,9H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one has a molecular weight of 422.38 g/mol, XLogP of 5.69, 6 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-ethyl-3-propan-2-yl-5-(pyridin-4-ylmethyl)imidazol-2-one is sourced from PubChem (CID 514437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).