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

C12H9NO4S — CID 43327447

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9NO4S/c14-11(15)4-8-5-18-12(13-8)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,14,15)
InChIKeyZYUQPTVVOCTKKL-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.17
Rot. Bonds3

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

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 43327447) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID43327447
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9NO4S/c14-11(15)4-8-5-18-12(13-8)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,14,15)
InChIKeyZYUQPTVVOCTKKL-UHFFFAOYSA-N
XLogP2.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217490
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid (CID 43327447) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZYUQPTVVOCTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c14-11(15)4-8-5-18-12(13-8)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,14,15).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 263.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43327447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).