4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid

C9H8N2O2S — CID 84780187

IUPAC4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
SMILESNCc1cccc2snc(C(=O)O)c12
InChIInChI=1S/C9H8N2O2S/c10-4-5-2-1-3-6-7(5)8(9(12)13)11-14-6/h1-3H,4,10H2,(H,12,13)
InChIKeyYQFKGXFVJIZXIN-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.45
Rot. Bonds2

About 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid

4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid (PubChem CID 84780187) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
PubChem CID84780187
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
SMILESNCc1cccc2snc(C(=O)O)c12
InChIInChI=1S/C9H8N2O2S/c10-4-5-2-1-3-6-7(5)8(9(12)13)11-14-6/h1-3H,4,10H2,(H,12,13)
InChIKeyYQFKGXFVJIZXIN-UHFFFAOYSA-N
XLogP1.45
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic 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

4-methyl-1,2-benzothiazole-3-carboxylic acid
CID 119091223
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
3-(aminomethyl)-1,2-benzothiazol-4-amine
CID 84767967
2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 167726315
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
[3-(methylaminomethyl)-1-benzothiophen-4-yl]methanamine
CID 117170768
4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid
CID 158496680
6-[2-(aminomethyl)phenyl]pyridine-2-carboxylic acid
CID 22345553
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid (CID 84780187) is 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid is NCc1cccc2snc(C(=O)O)c12.
What is the InChIKey of 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is YQFKGXFVJIZXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-4-5-2-1-3-6-7(5)8(9(12)13)11-14-6/h1-3H,4,10H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid?
4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 84780187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).