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

C10H13NO6S — CID 171864491

IUPACethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)C(=O)OC)n1
InChIInChI=1S/C10H13NO6S/c1-3-17-9(14)5-4-18-8(11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3
InChIKeyZBPKALCFPQSWDT-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.11
Rot. Bonds5

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

ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 171864491) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
PubChem CID171864491
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Nameethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)C(=O)OC)n1
InChIInChI=1S/C10H13NO6S/c1-3-17-9(14)5-4-18-8(11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3
InChIKeyZBPKALCFPQSWDT-UHFFFAOYSA-N
XLogP-0.11
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
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-[(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
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
CID 171863576
ethyl 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864733
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (CID 171864491) is ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)C(O)C(=O)OC)n1.
What is the InChIKey of ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZBPKALCFPQSWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-3-17-9(14)5-4-18-8(11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 275.28 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171864491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).