ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate

C14H13NO4S — CID 59446803

IUPACethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO4S/c1-3-17-14(16)12-13(20-8(2)15-12)9-4-5-10-11(6-9)19-7-18-10/h4-6H,3,7H2,1-2H3
InChIKeySDBQYVAVUOCQFZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.02
Rot. Bonds3

About ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate

ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 59446803) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID59446803
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nameethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO4S/c1-3-17-14(16)12-13(20-8(2)15-12)9-4-5-10-11(6-9)19-7-18-10/h4-6H,3,7H2,1-2H3
InChIKeySDBQYVAVUOCQFZ-UHFFFAOYSA-N
XLogP3.02
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 2-methyl-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271415
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate (CID 59446803) is ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is SDBQYVAVUOCQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-3-17-14(16)12-13(20-8(2)15-12)9-4-5-10-11(6-9)19-7-18-10/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59446803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).