2-oxo-2-(1,3-thiazol-4-yl)acetic acid

C5H3NO3S — CID 13187915

IUPAC2-oxo-2-(1,3-thiazol-4-yl)acetic acid
SMILESO=C(O)C(=O)c1cscn1
InChIInChI=1S/C5H3NO3S/c7-4(5(8)9)3-1-10-2-6-3/h1-2H,(H,8,9)
InChIKeyACMQDYGRLRKUPD-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.41
Rot. Bonds2

About 2-oxo-2-(1,3-thiazol-4-yl)acetic acid

2-oxo-2-(1,3-thiazol-4-yl)acetic acid (PubChem CID 13187915) has the molecular formula C5H3NO3S and a molecular weight of 157.15 g/mol. Its IUPAC name is 2-oxo-2-(1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1,3-thiazol-4-yl)acetic acid
PubChem CID13187915
Molecular FormulaC5H3NO3S
Molecular Weight157.15 g/mol
Exact Mass156.98
IUPAC Name2-oxo-2-(1,3-thiazol-4-yl)acetic acid
SMILESO=C(O)C(=O)c1cscn1
InChIInChI=1S/C5H3NO3S/c7-4(5(8)9)3-1-10-2-6-3/h1-2H,(H,8,9)
InChIKeyACMQDYGRLRKUPD-UHFFFAOYSA-N
XLogP0.41
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazole-4-carboxylic acid bromide
CID 53314464
buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one
CID 163269280
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
2-hydroxy-1-(1,3-thiazol-4-yl)propan-1-one
CID 130672271
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
2,2,3,3,3-pentafluoro-1-(1,3-thiazol-4-yl)propan-1-one
CID 130688334
N-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 154068900
2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone
CID 126971676
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
1,3-thiazol-4-yl(thietan-3-yl)methanone
CID 164644469
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-oxo-2-(1,3-thiazol-4-yl)acetic acid (CID 13187915) is 2-oxo-2-(1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(1,3-thiazol-4-yl)acetic acid is O=C(O)C(=O)c1cscn1.
What is the InChIKey of 2-oxo-2-(1,3-thiazol-4-yl)acetic acid?
The InChIKey is ACMQDYGRLRKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S/c7-4(5(8)9)3-1-10-2-6-3/h1-2H,(H,8,9).
What are the key properties of 2-oxo-2-(1,3-thiazol-4-yl)acetic acid?
2-oxo-2-(1,3-thiazol-4-yl)acetic acid has a molecular weight of 157.15 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 13187915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).