ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate

C12H15NO4S — CID 170796541

IUPACethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CC=Cc1ncc(C(=O)OCC)s1
InChIInChI=1S/C12H15NO4S/c1-3-16-11(14)7-5-6-10-13-8-9(18-10)12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIURNOFKRHHNESH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate (PubChem CID 170796541) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
PubChem CID170796541
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CC=Cc1ncc(C(=O)OCC)s1
InChIInChI=1S/C12H15NO4S/c1-3-16-11(14)7-5-6-10-13-8-9(18-10)12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIURNOFKRHHNESH-UHFFFAOYSA-N
XLogP2.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 169467907
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
CID 173319674
ethyl 2-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 66643683
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170796197
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521
ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate
CID 145400595
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate (CID 170796541) is ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate is CCOC(=O)CC=Cc1ncc(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IURNOFKRHHNESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-16-11(14)7-5-6-10-13-8-9(18-10)12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170796541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).