ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

C14H16N2O6S2 — CID 159426048

IUPACethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C=O)cs1.CCOC(=O)c1nc(CO)cs1
InChIInChI=1S/C7H9NO3S.C7H7NO3S/c2*1-2-11-7(10)6-8-5(3-9)4-12-6/h4,9H,2-3H2,1H3;3-4H,2H2,1H3
InChIKeyLQJCZXGXAJHECN-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.94
Rot. Bonds6

About ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate (PubChem CID 159426048) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
PubChem CID159426048
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Nameethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C=O)cs1.CCOC(=O)c1nc(CO)cs1
InChIInChI=1S/C7H9NO3S.C7H7NO3S/c2*1-2-11-7(10)6-8-5(3-9)4-12-6/h4,9H,2-3H2,1H3;3-4H,2H2,1H3
InChIKeyLQJCZXGXAJHECN-UHFFFAOYSA-N
XLogP1.94
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 4-[[2-aminoethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylate
CID 62686652
ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate
CID 113238948
ethyl 4-(1-aminocyclobutyl)-1,3-thiazole-2-carboxylate
CID 70793451
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057
ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
CID 121302207
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 54933718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate (CID 159426048) is ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C=O)cs1.CCOC(=O)c1nc(CO)cs1.
What is the InChIKey of ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is LQJCZXGXAJHECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.C7H7NO3S/c2*1-2-11-7(10)6-8-5(3-9)4-12-6/h4,9H,2-3H2,1H3;3-4H,2H2,1H3.
What are the key properties of ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 159426048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).