ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate

C19H21NO5S — CID 54414990

IUPACethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1CS(=O)CC
InChIInChI=1S/C19H21NO5S/c1-3-24-19(22)16-15(18(25-20-16)12-9-10-12)17(21)14-8-6-5-7-13(14)11-26(23)4-2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyVWTVBVJVXRRXTE-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.23
Rot. Bonds8

About ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate (PubChem CID 54414990) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate
PubChem CID54414990
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1CS(=O)CC
InChIInChI=1S/C19H21NO5S/c1-3-24-19(22)16-15(18(25-20-16)12-9-10-12)17(21)14-8-6-5-7-13(14)11-26(23)4-2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyVWTVBVJVXRRXTE-UHFFFAOYSA-N
XLogP3.23
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate (CID 54414990) is ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1CS(=O)CC.
What is the InChIKey of ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate?
The InChIKey is VWTVBVJVXRRXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-24-19(22)16-15(18(25-20-16)12-9-10-12)17(21)14-8-6-5-7-13(14)11-26(23)4-2/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54414990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).