ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate

C15H16ClNO3S — CID 5309086

IUPACethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C15H16ClNO3S/c1-3-19-14(18)9-21-8-13-10(2)20-15(17-13)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOFQHMWGYQAKDDA-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.10
Rot. Bonds6

About ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate

ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate (PubChem CID 5309086) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate
PubChem CID5309086
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C15H16ClNO3S/c1-3-19-14(18)9-21-8-13-10(2)20-15(17-13)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOFQHMWGYQAKDDA-UHFFFAOYSA-N
XLogP4.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Romazarit
CID 71321
Methyl 2-(4-chlorophenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 1484190
({[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)acetic acid
CID 15997868
4-[({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]morpholine
CID 3235915
2-({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)-N-(3-morpholin-4-ylpropyl)acetamide
CID 3236658
2-(((2-(2-Chlorophenyl)-5-methyloxazol-4-yl)methyl)thio)-N-cyclopropylacetamide
CID 3239474
Ethyl 4-[({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]piperazine-1-carboxylate
CID 3240987
2-(2-Chlorophenyl)-5-methyl-4-{[(2-oxo-2-pyrrolidin-1-ylethyl)thio]methyl}-1,3-oxazole
CID 3242681
5-Methyl-2-(4-methylphenyl)-4-{[(2-oxo-2-pyrrolidin-1-ylethyl)thio]methyl}-1,3-oxazole
CID 3243729
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-phenylethyl)acetamide
CID 3645281
N-[(4-Chlorophenyl)methyl]-2-({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetamide
CID 4175695
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 4231236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate (CID 5309086) is ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate is CCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate?
The InChIKey is OFQHMWGYQAKDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-3-19-14(18)9-21-8-13-10(2)20-15(17-13)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate?
ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate has a molecular weight of 325.82 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate is sourced from PubChem (CID 5309086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).