ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate

C18H19NO6S — CID 54431611

IUPACethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C18H19NO6S/c1-4-24-18(21)15-14(17(25-19-15)11-5-6-11)16(20)13-8-7-12(9-10(13)2)26(3,22)23/h7-9,11H,4-6H2,1-3H3
InChIKeyWHWFAMFVTVQWTQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.67
Rot. Bonds6

About ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate (PubChem CID 54431611) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
PubChem CID54431611
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Nameethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C18H19NO6S/c1-4-24-18(21)15-14(17(25-19-15)11-5-6-11)16(20)13-8-7-12(9-10(13)2)26(3,22)23/h7-9,11H,4-6H2,1-3H3
InChIKeyWHWFAMFVTVQWTQ-UHFFFAOYSA-N
XLogP2.67
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate (CID 54431611) is ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)cc1C.
What is the InChIKey of ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate?
The InChIKey is WHWFAMFVTVQWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-4-24-18(21)15-14(17(25-19-15)11-5-6-11)16(20)13-8-7-12(9-10(13)2)26(3,22)23/h7-9,11H,4-6H2,1-3H3.
What are the key properties of ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54431611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).