ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate

C14H12BrNO4S — CID 116526109

IUPACethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C
InChIInChI=1S/C14H12BrNO4S/c1-3-18-14(17)11-7(2)21-13(16-11)8-4-9(15)12-10(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3
InChIKeyGEUCYAKHFWQJEL-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.79
Rot. Bonds3

About ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526109) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526109
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Nameethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C
InChIInChI=1S/C14H12BrNO4S/c1-3-18-14(17)11-7(2)21-13(16-11)8-4-9(15)12-10(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3
InChIKeyGEUCYAKHFWQJEL-UHFFFAOYSA-N
XLogP3.79
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526109) is ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C.
What is the InChIKey of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GEUCYAKHFWQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-3-18-14(17)11-7(2)21-13(16-11)8-4-9(15)12-10(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).