2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one

C11H12BrNO2S — CID 154634074

IUPAC2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(c2ccc(Br)s2)OC1=O
InChIInChI=1S/C11H12BrNO2S/c1-6(2)5-7-11(14)15-10(13-7)8-3-4-9(12)16-8/h3-4,6-7H,5H2,1-2H3
InChIKeyBRCUWSHISFKIHJ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.23
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one

2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one (PubChem CID 154634074) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
PubChem CID154634074
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(c2ccc(Br)s2)OC1=O
InChIInChI=1S/C11H12BrNO2S/c1-6(2)5-7-11(14)15-10(13-7)8-3-4-9(12)16-8/h3-4,6-7H,5H2,1-2H3
InChIKeyBRCUWSHISFKIHJ-UHFFFAOYSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one (CID 154634074) is 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one is CC(C)CC1N=C(c2ccc(Br)s2)OC1=O.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The InChIKey is BRCUWSHISFKIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-6(2)5-7-11(14)15-10(13-7)8-3-4-9(12)16-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one has a molecular weight of 302.19 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 154634074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).