3-(methylamino)-1,2-benzothiazole-6-carboxylic acid

C9H8N2O2S — CID 83834074

IUPAC3-(methylamino)-1,2-benzothiazole-6-carboxylic acid
SMILESCNc1nsc2cc(C(=O)O)ccc12
InChIInChI=1S/C9H8N2O2S/c1-10-8-6-3-2-5(9(12)13)4-7(6)14-11-8/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMPFOKVQTLDEQLI-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.04
Rot. Bonds2

About 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid

3-(methylamino)-1,2-benzothiazole-6-carboxylic acid (PubChem CID 83834074) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(methylamino)-1,2-benzothiazole-6-carboxylic acid
PubChem CID83834074
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name3-(methylamino)-1,2-benzothiazole-6-carboxylic acid
SMILESCNc1nsc2cc(C(=O)O)ccc12
InChIInChI=1S/C9H8N2O2S/c1-10-8-6-3-2-5(9(12)13)4-7(6)14-11-8/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMPFOKVQTLDEQLI-UHFFFAOYSA-N
XLogP2.04
TPSA62.22 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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid (CID 83834074) is 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid is CNc1nsc2cc(C(=O)O)ccc12.
What is the InChIKey of 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is MPFOKVQTLDEQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-10-8-6-3-2-5(9(12)13)4-7(6)14-11-8/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid?
3-(methylamino)-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 83834074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).