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

C11H13NO4S — CID 170796197

IUPACmethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)CC=Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C11H13NO4S/c1-3-16-10(13)6-4-5-9-12-8(7-17-9)11(14)15-2/h4-5,7H,3,6H2,1-2H3
InChIKeyQKXGSMLXIQYLCS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.90
Rot. Bonds5

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

methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate (PubChem CID 170796197) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
PubChem CID170796197
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namemethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)CC=Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C11H13NO4S/c1-3-16-10(13)6-4-5-9-12-8(7-17-9)11(14)15-2/h4-5,7H,3,6H2,1-2H3
InChIKeyQKXGSMLXIQYLCS-UHFFFAOYSA-N
XLogP1.90
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate (CID 170796197) is methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate is CCOC(=O)CC=Cc1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QKXGSMLXIQYLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-10(13)6-4-5-9-12-8(7-17-9)11(14)15-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate?
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170796197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).