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

C7H9NO3S — CID 87646091

IUPACethyl 2-formyl-2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1C=O
InChIInChI=1S/C7H9NO3S/c1-2-11-7(10)8-3-4-12-6(8)5-9/h3-6H,2H2,1H3
InChIKeyAXPNJYWWBKDWKH-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.19
Rot. Bonds2

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

ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate (PubChem CID 87646091) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-2H-1,3-thiazole-3-carboxylate
PubChem CID87646091
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Nameethyl 2-formyl-2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1C=O
InChIInChI=1S/C7H9NO3S/c1-2-11-7(10)8-3-4-12-6(8)5-9/h3-6H,2H2,1H3
InChIKeyAXPNJYWWBKDWKH-UHFFFAOYSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate?
The IUPAC name of ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate (CID 87646091) is ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate is CCOC(=O)N1C=CSC1C=O.
What is the InChIKey of ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate?
The InChIKey is AXPNJYWWBKDWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-11-7(10)8-3-4-12-6(8)5-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate?
ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate has a molecular weight of 187.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 87646091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).