4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid

C15H12BrNO6S — CID 23190165

IUPAC4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(Br)ccc1C(=O)c1c(C(=O)O)noc1C1CC1
InChIInChI=1S/C15H12BrNO6S/c1-24(21,22)10-6-8(16)4-5-9(10)13(18)11-12(15(19)20)17-23-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyKIOJLDILSYUUQB-UHFFFAOYSA-N
MW414.23 g/mol
LogP2.65
Rot. Bonds5

About 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid

4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid (PubChem CID 23190165) has the molecular formula C15H12BrNO6S and a molecular weight of 414.23 g/mol. Its IUPAC name is 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid
PubChem CID23190165
Molecular FormulaC15H12BrNO6S
Molecular Weight414.23 g/mol
Exact Mass412.96
IUPAC Name4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(Br)ccc1C(=O)c1c(C(=O)O)noc1C1CC1
InChIInChI=1S/C15H12BrNO6S/c1-24(21,22)10-6-8(16)4-5-9(10)13(18)11-12(15(19)20)17-23-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyKIOJLDILSYUUQB-UHFFFAOYSA-N
XLogP2.65
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67701300
ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
CID 54431611
ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate
CID 54532384
ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67700986
N-[1-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl]methanesulfonamide
CID 57000451
ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 54130829
4-bromo-5-cyclopentyl-1,2-oxazole-3-carboxylic acid
CID 83913314
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 54109943
5-cyclopropyl-4-(dimethylamino)-1,2-oxazole-3-carboxylic acid
CID 82373279
[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid
CID 174302581
ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 18950266
2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
CID 67700829

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid (CID 23190165) is 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid is CS(=O)(=O)c1cc(Br)ccc1C(=O)c1c(C(=O)O)noc1C1CC1.
What is the InChIKey of 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is KIOJLDILSYUUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO6S/c1-24(21,22)10-6-8(16)4-5-9(10)13(18)11-12(15(19)20)17-23-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,19,20).
What are the key properties of 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid?
4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 414.23 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 23190165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).