5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid

C12H8BrNO4S — CID 106510423

IUPAC5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1-c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H8BrNO4S/c13-7-3-6(4-8-10(7)18-2-1-17-8)11-9(12(15)16)14-5-19-11/h3-5H,1-2H2,(H,15,16)
InChIKeyIQOCADDSPQMQJJ-UHFFFAOYSA-N
MW342.17 g/mol
LogP3.04
Rot. Bonds2

About 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid

5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106510423) has the molecular formula C12H8BrNO4S and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106510423
Molecular FormulaC12H8BrNO4S
Molecular Weight342.17 g/mol
Exact Mass340.94
IUPAC Name5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1-c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H8BrNO4S/c13-7-3-6(4-8-10(7)18-2-1-17-8)11-9(12(15)16)14-5-19-11/h3-5H,1-2H2,(H,15,16)
InChIKeyIQOCADDSPQMQJJ-UHFFFAOYSA-N
XLogP3.04
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate
CID 106510466
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250438
1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
CID 64542807
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxy]acetic acid
CID 121210349
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
CID 115422134
4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide
CID 75374335
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 57279552
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
CID 43654713

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid (CID 106510423) is 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1-c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IQOCADDSPQMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO4S/c13-7-3-6(4-8-10(7)18-2-1-17-8)11-9(12(15)16)14-5-19-11/h3-5H,1-2H2,(H,15,16).
What are the key properties of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid?
5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 342.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).