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

C9H8N2O2S — CID 18377605

IUPAC2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C9H8N2O2S/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMXCOXFYVRNFVJL-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.04
Rot. Bonds2

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

2-(methylamino)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 18377605) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
PubChem CID18377605
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C9H8N2O2S/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMXCOXFYVRNFVJL-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 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid (CID 18377605) is 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid is CNc1nc2cc(C(=O)O)ccc2s1.
What is the InChIKey of 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is MXCOXFYVRNFVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid?
2-(methylamino)-1,3-benzothiazole-5-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 2-(methylamino)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 18377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).