methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate

C8H9NO5S — CID 171863576

IUPACmethyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1nc(C=O)cs1
InChIInChI=1S/C8H9NO5S/c1-14-8(13)6(12)5(11)7-9-4(2-10)3-15-7/h2-3,5-6,11-12H,1H3
InChIKeyLWEOKQFGKATMOW-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.48
Rot. Bonds4

About methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate

methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate (PubChem CID 171863576) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
PubChem CID171863576
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Namemethyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1nc(C=O)cs1
InChIInChI=1S/C8H9NO5S/c1-14-8(13)6(12)5(11)7-9-4(2-10)3-15-7/h2-3,5-6,11-12H,1H3
InChIKeyLWEOKQFGKATMOW-UHFFFAOYSA-N
XLogP-0.48
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate (CID 171863576) is methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1nc(C=O)cs1.
What is the InChIKey of methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate?
The InChIKey is LWEOKQFGKATMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-14-8(13)6(12)5(11)7-9-4(2-10)3-15-7/h2-3,5-6,11-12H,1H3.
What are the key properties of methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate?
methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate has a molecular weight of 231.23 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).