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

C18H17NO3S — CID 66815398

IUPACethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1onc(C)c1-c1cccc2ccccc12
InChIInChI=1S/C18H17NO3S/c1-3-21-16(20)11-23-18-17(12(2)19-22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3,11H2,1-2H3
InChIKeyHOQIPSOYDXOPNL-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate (PubChem CID 66815398) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate
PubChem CID66815398
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1onc(C)c1-c1cccc2ccccc12
InChIInChI=1S/C18H17NO3S/c1-3-21-16(20)11-23-18-17(12(2)19-22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3,11H2,1-2H3
InChIKeyHOQIPSOYDXOPNL-UHFFFAOYSA-N
XLogP4.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 7-amino-2-methyl-3-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
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CID 134241898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate (CID 66815398) is ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate is CCOC(=O)CSc1onc(C)c1-c1cccc2ccccc12.
What is the InChIKey of ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate?
The InChIKey is HOQIPSOYDXOPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-21-16(20)11-23-18-17(12(2)19-22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate?
ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate has a molecular weight of 327.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 66815398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).