3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

C10H8BrNO3S2 — CID 107355185

IUPAC3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cc(Br)cs2)csc1=O
InChIInChI=1S/C10H8BrNO3S2/c11-6-3-8(16-4-6)7-5-17-10(15)12(7)2-1-9(13)14/h3-5H,1-2H2,(H,13,14)
InChIKeyTXSROYZHQYAJMT-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.88
Rot. Bonds4

About 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (PubChem CID 107355185) has the molecular formula C10H8BrNO3S2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
PubChem CID107355185
Molecular FormulaC10H8BrNO3S2
Molecular Weight334.22 g/mol
Exact Mass332.91
IUPAC Name3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cc(Br)cs2)csc1=O
InChIInChI=1S/C10H8BrNO3S2/c11-6-3-8(16-4-6)7-5-17-10(15)12(7)2-1-9(13)14/h3-5H,1-2H2,(H,13,14)
InChIKeyTXSROYZHQYAJMT-UHFFFAOYSA-N
XLogP2.88
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(5-bromo-2-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 82970922
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 82779511
3-[4-(5-methylfuran-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286910
3-[4-(2,4-dimethoxyphenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286918
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43243704
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
3-(4-cyclohexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 43805690
2-[4-(2-bromophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286853
3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 102625996
2-(2-oxo-4-thiophen-2-yl-1,3-thiazol-3-yl)acetic acid
CID 16768259

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (CID 107355185) is 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(-c2cc(Br)cs2)csc1=O.
What is the InChIKey of 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is TXSROYZHQYAJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S2/c11-6-3-8(16-4-6)7-5-17-10(15)12(7)2-1-9(13)14/h3-5H,1-2H2,(H,13,14).
What are the key properties of 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 334.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 107355185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).