ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate

C7H9NO4S — CID 126661518

IUPACethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(O)O)cs1
InChIInChI=1S/C7H9NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3,6,9-10H,2H2,1H3
InChIKeyNNABQOVYZPTSSF-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.30
Rot. Bonds3

About ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate

ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate (PubChem CID 126661518) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
PubChem CID126661518
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Nameethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(O)O)cs1
InChIInChI=1S/C7H9NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3,6,9-10H,2H2,1H3
InChIKeyNNABQOVYZPTSSF-UHFFFAOYSA-N
XLogP0.30
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057
ethyl 4-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698241
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
ethyl 4-(1-aminocyclobutyl)-1,3-thiazole-2-carboxylate
CID 70793451
ethyl 4-[[2-aminoethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylate
CID 62686652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate (CID 126661518) is ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(O)O)cs1.
What is the InChIKey of ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is NNABQOVYZPTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3,6,9-10H,2H2,1H3.
What are the key properties of ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 203.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 126661518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).