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

C13H12ClNO3S — CID 165346345

IUPACethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H12ClNO3S/c1-2-17-12(16)8-19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyMRKIUZGHAHCYAX-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate (PubChem CID 165346345) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
PubChem CID165346345
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H12ClNO3S/c1-2-17-12(16)8-19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyMRKIUZGHAHCYAX-UHFFFAOYSA-N
XLogP3.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate (CID 165346345) is ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The InChIKey is MRKIUZGHAHCYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-17-12(16)8-19-13-15-7-11(18-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate has a molecular weight of 297.76 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 165346345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).