4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid

C13H12BrNO3S — CID 43286966

IUPAC4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2cccc(Br)c2)csc1=O
InChIInChI=1S/C13H12BrNO3S/c14-10-4-1-3-9(7-10)11-8-19-13(18)15(11)6-2-5-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17)
InChIKeyPQUAFENLQFOAHA-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.20
Rot. Bonds5

About 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid

4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (PubChem CID 43286966) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
PubChem CID43286966
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2cccc(Br)c2)csc1=O
InChIInChI=1S/C13H12BrNO3S/c14-10-4-1-3-9(7-10)11-8-19-13(18)15(11)6-2-5-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17)
InChIKeyPQUAFENLQFOAHA-UHFFFAOYSA-N
XLogP3.20
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 82779511
3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 107355185
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43243704
3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 82970922
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
4-(3-aminophenyl)-3-butyl-1,3-thiazol-2-one
CID 82028048
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
4-(5-bromobenzotriazol-2-yl)butanoic acid
CID 83968975
4-(4-tert-butyl-2-oxo-1,3-thiazol-3-yl)butanoic acid
CID 16768110
2-(4-naphthalen-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 43243749
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
CID 84606686

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (CID 43286966) is 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is O=C(O)CCCn1c(-c2cccc(Br)c2)csc1=O.
What is the InChIKey of 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is PQUAFENLQFOAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c14-10-4-1-3-9(7-10)11-8-19-13(18)15(11)6-2-5-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17).
What are the key properties of 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 342.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 43286966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).