3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid

C8H5ClN2O2S — CID 150403059

IUPAC3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid
SMILESNc1nsc2cc(C(=O)O)cc(Cl)c12
InChIInChI=1S/C8H5ClN2O2S/c9-4-1-3(8(12)13)2-5-6(4)7(10)11-14-5/h1-2H,(H2,10,11)(H,12,13)
InChIKeyHEEFKGLETNTRCK-UHFFFAOYSA-N
MW228.66 g/mol
LogP2.23
Rot. Bonds1

About 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid

3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid (PubChem CID 150403059) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid
PubChem CID150403059
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid
SMILESNc1nsc2cc(C(=O)O)cc(Cl)c12
InChIInChI=1S/C8H5ClN2O2S/c9-4-1-3(8(12)13)2-5-6(4)7(10)11-14-5/h1-2H,(H2,10,11)(H,12,13)
InChIKeyHEEFKGLETNTRCK-UHFFFAOYSA-N
XLogP2.23
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid (CID 150403059) is 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid is Nc1nsc2cc(C(=O)O)cc(Cl)c12.
What is the InChIKey of 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is HEEFKGLETNTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c9-4-1-3(8(12)13)2-5-6(4)7(10)11-14-5/h1-2H,(H2,10,11)(H,12,13).
What are the key properties of 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid?
3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 228.66 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 150403059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).