ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate

C8H13NO2S — CID 139472267

IUPACethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC=NC1CC
InChIInChI=1S/C8H13NO2S/c1-3-6-7(12-5-9-6)8(10)11-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQRKKKXFDXQJPKJ-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.47
Rot. Bonds3

About ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate

ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 139472267) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID139472267
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC=NC1CC
InChIInChI=1S/C8H13NO2S/c1-3-6-7(12-5-9-6)8(10)11-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQRKKKXFDXQJPKJ-UHFFFAOYSA-N
XLogP1.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 139472267) is ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC=NC1CC.
What is the InChIKey of ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is QRKKKXFDXQJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-6-7(12-5-9-6)8(10)11-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).