3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid

C17H12BrNO4S — CID 19888760

IUPAC3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid
SMILESCc1oc(-c2ccccc2)nc1C(C(=O)O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO4S/c1-9-14(19-16(23-9)10-5-3-2-4-6-10)13(17(21)22)15(20)11-7-8-12(18)24-11/h2-8,13H,1H3,(H,21,22)
InChIKeyMIXDFWREWHCHHQ-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.53
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid

3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid (PubChem CID 19888760) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid
PubChem CID19888760
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid
SMILESCc1oc(-c2ccccc2)nc1C(C(=O)O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO4S/c1-9-14(19-16(23-9)10-5-3-2-4-6-10)13(17(21)22)15(20)11-7-8-12(18)24-11/h2-8,13H,1H3,(H,21,22)
InChIKeyMIXDFWREWHCHHQ-UHFFFAOYSA-N
XLogP4.53
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid (CID 19888760) is 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid is Cc1oc(-c2ccccc2)nc1C(C(=O)O)C(=O)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid?
The InChIKey is MIXDFWREWHCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-9-14(19-16(23-9)10-5-3-2-4-6-10)13(17(21)22)15(20)11-7-8-12(18)24-11/h2-8,13H,1H3,(H,21,22).
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid?
3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid has a molecular weight of 406.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 19888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).