ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate

C9H12N2O5S — CID 171868599

IUPACethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)C(N)=O)n1
InChIInChI=1S/C9H12N2O5S/c1-2-16-9(15)4-3-17-8(11-4)6(13)5(12)7(10)14/h3,5-6,12-13H,2H2,1H3,(H2,10,14)
InChIKeyREKNPUVJFBANSF-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.80
Rot. Bonds5

About ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 171868599) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
PubChem CID171868599
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Nameethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)C(N)=O)n1
InChIInChI=1S/C9H12N2O5S/c1-2-16-9(15)4-3-17-8(11-4)6(13)5(12)7(10)14/h3,5-6,12-13H,2H2,1H3,(H2,10,14)
InChIKeyREKNPUVJFBANSF-UHFFFAOYSA-N
XLogP-0.80
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate
CID 171876320
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (CID 171868599) is ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)C(O)C(N)=O)n1.
What is the InChIKey of ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is REKNPUVJFBANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-2-16-9(15)4-3-17-8(11-4)6(13)5(12)7(10)14/h3,5-6,12-13H,2H2,1H3,(H2,10,14).
What are the key properties of ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 260.27 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171868599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).