2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid

C9H11NO4S — CID 123487307

IUPAC2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(OC(C)=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H11NO4S/c1-3-7(14-5(2)11)8-10-6(4-15-8)9(12)13/h4,7H,3H2,1-2H3,(H,12,13)
InChIKeyRZXSQEAJIZIOHI-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.86
Rot. Bonds4

About 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid

2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123487307) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID123487307
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(OC(C)=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H11NO4S/c1-3-7(14-5(2)11)8-10-6(4-15-8)9(12)13/h4,7H,3H2,1-2H3,(H,12,13)
InChIKeyRZXSQEAJIZIOHI-UHFFFAOYSA-N
XLogP1.86
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374277
CID 157375778
CID 157375778
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate;propane
CID 142543090
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid (CID 123487307) is 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid is CCC(OC(C)=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RZXSQEAJIZIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-3-7(14-5(2)11)8-10-6(4-15-8)9(12)13/h4,7H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid?
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).