ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate

C16H19NO3S — CID 114371522

IUPACethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccccc2SC)nc1C(C)C
InChIInChI=1S/C16H19NO3S/c1-5-19-16(18)14-13(10(2)3)17-15(20-14)11-8-6-7-9-12(11)21-4/h6-10H,5H2,1-4H3
InChIKeyJWELBNOZVKVDNM-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate

ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate (PubChem CID 114371522) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
PubChem CID114371522
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccccc2SC)nc1C(C)C
InChIInChI=1S/C16H19NO3S/c1-5-19-16(18)14-13(10(2)3)17-15(20-14)11-8-6-7-9-12(11)21-4/h6-10H,5H2,1-4H3
InChIKeyJWELBNOZVKVDNM-UHFFFAOYSA-N
XLogP4.36
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371604
ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371
ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371351
ethyl 2-(2,3-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199087
ethyl 2-(3-bromo-2-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199140
ethyl 4-ethyl-2-(2-methoxyphenyl)-1,3-oxazole-5-carboxylate
CID 104842680
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 86607970
2-(2-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373683
ethyl 2-(2-methylsulfonylpropan-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate (CID 114371522) is ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2ccccc2SC)nc1C(C)C.
What is the InChIKey of ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The InChIKey is JWELBNOZVKVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-5-19-16(18)14-13(10(2)3)17-15(20-14)11-8-6-7-9-12(11)21-4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114371522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).