[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone

C15H17ClN2O3S — CID 21057628

IUPAC[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone
SMILESCCc1oncc1C(=O)c1ccc(SC)c(OCCN)c1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-3-11-10(8-18-21-11)14(19)9-4-5-12(22-2)15(13(9)16)20-7-6-17/h4-5,8H,3,6-7,17H2,1-2H3
InChIKeyKDYIXYGHAJEXRG-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.18
Rot. Bonds7

About [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone

[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone (PubChem CID 21057628) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone
PubChem CID21057628
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone
SMILESCCc1oncc1C(=O)c1ccc(SC)c(OCCN)c1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-3-11-10(8-18-21-11)14(19)9-4-5-12(22-2)15(13(9)16)20-7-6-17/h4-5,8H,3,6-7,17H2,1-2H3
InChIKeyKDYIXYGHAJEXRG-UHFFFAOYSA-N
XLogP3.18
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone (CID 21057628) is [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone is CCc1oncc1C(=O)c1ccc(SC)c(OCCN)c1Cl.
What is the InChIKey of [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is KDYIXYGHAJEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-3-11-10(8-18-21-11)14(19)9-4-5-12(22-2)15(13(9)16)20-7-6-17/h4-5,8H,3,6-7,17H2,1-2H3.
What are the key properties of [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone?
[3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 340.83 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 21057628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).