ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

C10H13NO3S — CID 58356391

IUPACethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C=O)sc1C(C)C
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)8-9(6(2)3)15-7(5-12)11-8/h5-6H,4H2,1-3H3
InChIKeyHDAHFRHUYGSONI-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 58356391) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID58356391
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Nameethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C=O)sc1C(C)C
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)8-9(6(2)3)15-7(5-12)11-8/h5-6H,4H2,1-3H3
InChIKeyHDAHFRHUYGSONI-UHFFFAOYSA-N
XLogP2.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 58356391) is ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C=O)sc1C(C)C.
What is the InChIKey of ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is HDAHFRHUYGSONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-4-14-10(13)8-9(6(2)3)15-7(5-12)11-8/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58356391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).