ethyl 5-formyl-1,3-thiazole-2-carboxylate

C7H7NO3S — CID 89313391

IUPACethyl 5-formyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)s1
InChIInChI=1S/C7H7NO3S/c1-2-11-7(10)6-8-3-5(4-9)12-6/h3-4H,2H2,1H3
InChIKeyQIRLNDDTKZZZDT-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.13
Rot. Bonds3

About ethyl 5-formyl-1,3-thiazole-2-carboxylate

ethyl 5-formyl-1,3-thiazole-2-carboxylate (PubChem CID 89313391) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is ethyl 5-formyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1,3-thiazole-2-carboxylate
PubChem CID89313391
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Nameethyl 5-formyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)s1
InChIInChI=1S/C7H7NO3S/c1-2-11-7(10)6-8-3-5(4-9)12-6/h3-4H,2H2,1H3
InChIKeyQIRLNDDTKZZZDT-UHFFFAOYSA-N
XLogP1.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1,3-thiazole-5-carbaldehyde
CID 13934728
2-Methoxy-1,3-thiazole-5-carbaldehyde
CID 16494769
2-(Methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 19885554
2-(Methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 45121687
2-Ethyl-1,3-thiazole-5-carbaldehyde
CID 45121743
Ethyl 5-(bromomethyl)thiazole-2-carboxylate
CID 49757954
Ethyl 5-(chloromethyl)-1,3-thiazole-2-carboxylate
CID 65577036
2-(Ethoxycarbonyl)-1,3-thiazole-5-carboxylic acid
CID 66714979
Methyl 2-formyl-1,3-thiazole-5-carboxylate
CID 72207921
Methyl 2-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 80572721
2-(1,3-Dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 59331318
2-(1-Methoxyethyl)-1,3-thiazole-5-carbaldehyde
CID 79616131

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-1,3-thiazole-2-carboxylate (CID 89313391) is ethyl 5-formyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-1,3-thiazole-2-carboxylate is CCOC(=O)c1ncc(C=O)s1.
What is the InChIKey of ethyl 5-formyl-1,3-thiazole-2-carboxylate?
The InChIKey is QIRLNDDTKZZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-2-11-7(10)6-8-3-5(4-9)12-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-formyl-1,3-thiazole-2-carboxylate?
ethyl 5-formyl-1,3-thiazole-2-carboxylate has a molecular weight of 185.20 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 89313391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).