3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid

C10H8BrNO3S — CID 82135205

IUPAC3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ocnc1-c1ccc(Br)s1
InChIInChI=1S/C10H8BrNO3S/c11-8-3-2-7(16-8)10-6(15-5-12-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14)
InChIKeyJCJKTWDVPYTCRU-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.18
Rot. Bonds4

About 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid

3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid (PubChem CID 82135205) has the molecular formula C10H8BrNO3S and a molecular weight of 302.15 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid
PubChem CID82135205
Molecular FormulaC10H8BrNO3S
Molecular Weight302.15 g/mol
Exact Mass300.94
IUPAC Name3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ocnc1-c1ccc(Br)s1
InChIInChI=1S/C10H8BrNO3S/c11-8-3-2-7(16-8)10-6(15-5-12-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14)
InChIKeyJCJKTWDVPYTCRU-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid (CID 82135205) is 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCc1ocnc1-c1ccc(Br)s1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is JCJKTWDVPYTCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S/c11-8-3-2-7(16-8)10-6(15-5-12-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid?
3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 302.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 82135205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).