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

C9H8N2O2S — CID 84780174

IUPAC5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESNCc1ccc2sc(C(=O)O)nc2c1
InChIInChI=1S/C9H8N2O2S/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4,10H2,(H,12,13)
InChIKeyPZJRMCWDESNFHE-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.45
Rot. Bonds2

About 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid

5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid (PubChem CID 84780174) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
PubChem CID84780174
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESNCc1ccc2sc(C(=O)O)nc2c1
InChIInChI=1S/C9H8N2O2S/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4,10H2,(H,12,13)
InChIKeyPZJRMCWDESNFHE-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

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Related Compounds

methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
CID 84788633
(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid
CID 167720057
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methanamine
CID 59588801
6-(4-phenylphenyl)-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid
CID 155391820
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid
CID 155940306
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid (CID 84780174) is 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid is NCc1ccc2sc(C(=O)O)nc2c1.
What is the InChIKey of 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is PZJRMCWDESNFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4,10H2,(H,12,13).
What are the key properties of 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid?
5-(aminomethyl)-1,3-benzothiazole-2-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 5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 84780174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).