(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone

C13H13ClN2O2S — CID 11716333

IUPAC(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone
SMILESCn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCO
InChIInChI=1S/C13H13ClN2O2S/c1-16-11(8-15-13(16)19-7-6-17)12(18)9-2-4-10(14)5-3-9/h2-5,8,17H,6-7H2,1H3
InChIKeyDZNRXCUTJGQKAF-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.39
Rot. Bonds5

About (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone

(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone (PubChem CID 11716333) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone
PubChem CID11716333
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone
SMILESCn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCO
InChIInChI=1S/C13H13ClN2O2S/c1-16-11(8-15-13(16)19-7-6-17)12(18)9-2-4-10(14)5-3-9/h2-5,8,17H,6-7H2,1H3
InChIKeyDZNRXCUTJGQKAF-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone (CID 11716333) is (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone is Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCO.
What is the InChIKey of (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone?
The InChIKey is DZNRXCUTJGQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16-11(8-15-13(16)19-7-6-17)12(18)9-2-4-10(14)5-3-9/h2-5,8,17H,6-7H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone?
(4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone has a molecular weight of 296.78 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(2-hydroxyethylsulfanyl)-3-methylimidazol-4-yl]methanone is sourced from PubChem (CID 11716333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).