5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid

C11H8N2O4S — CID 103199844

IUPAC5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESNc1sc(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIInChI=1S/C11H8N2O4S/c12-9-8(11(14)15)13-10(18-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4,12H2,(H,14,15)
InChIKeyWBCJGGFTRXBHJJ-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.82
Rot. Bonds2

About 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid

5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 103199844) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID103199844
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESNc1sc(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIInChI=1S/C11H8N2O4S/c12-9-8(11(14)15)13-10(18-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4,12H2,(H,14,15)
InChIKeyWBCJGGFTRXBHJJ-UHFFFAOYSA-N
XLogP1.82
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-(3,5-dibromophenyl)-1,3-thiazole-4-carboxylic acid
CID 107981281
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
4-amino-3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxylic acid
CID 123931312
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid (CID 103199844) is 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid is Nc1sc(-c2ccc3c(c2)OCO3)nc1C(=O)O.
What is the InChIKey of 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WBCJGGFTRXBHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c12-9-8(11(14)15)13-10(18-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4,12H2,(H,14,15).
What are the key properties of 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid?
5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103199844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).