[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C17H12BrNO4S — CID 7581711

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO4S/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(21)22-9-12(20)13-7-8-14(18)24-13/h2-8H,9H2,1H3
InChIKeyVJXFVSCWUNIEIY-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.51
Rot. Bonds5

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7581711) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID7581711
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO4S/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(21)22-9-12(20)13-7-8-14(18)24-13/h2-8H,9H2,1H3
InChIKeyVJXFVSCWUNIEIY-UHFFFAOYSA-N
XLogP4.51
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629937
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
[2-(3-fluorophenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8676290
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235300
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581443
[2-(benzhydrylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614483
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581384
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7715358
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847596
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
[2-oxo-2-(2-phenylpropylamino)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505272

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7581711) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is VJXFVSCWUNIEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(21)22-9-12(20)13-7-8-14(18)24-13/h2-8H,9H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 406.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7581711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).