2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid

C12H8BrNO4S — CID 43326631

IUPAC2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H8BrNO4S/c13-8-1-6(2-9-11(8)18-5-17-9)12-14-7(4-19-12)3-10(15)16/h1-2,4H,3,5H2,(H,15,16)
InChIKeyKCJOUOGURYFAPM-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.93
Rot. Bonds3

About 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 43326631) has the molecular formula C12H8BrNO4S and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID43326631
Molecular FormulaC12H8BrNO4S
Molecular Weight342.17 g/mol
Exact Mass340.94
IUPAC Name2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H8BrNO4S/c13-8-1-6(2-9-11(8)18-5-17-9)12-14-7(4-19-12)3-10(15)16/h1-2,4H,3,5H2,(H,15,16)
InChIKeyKCJOUOGURYFAPM-UHFFFAOYSA-N
XLogP2.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281502
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64544710
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181
2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360710
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
CID 43143705
1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
CID 64542807
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
CID 115422134

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid (CID 43326631) is 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KCJOUOGURYFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO4S/c13-8-1-6(2-9-11(8)18-5-17-9)12-14-7(4-19-12)3-10(15)16/h1-2,4H,3,5H2,(H,15,16).
What are the key properties of 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 342.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).