2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

C8H10N2O2S — CID 15101103

IUPAC2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESNc1nc2c(s1)CC(C(=O)O)CC2
InChIInChI=1S/C8H10N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h4H,1-3H2,(H2,9,10)(H,11,12)
InChIKeyPABNPIILXVLZMR-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.91
Rot. Bonds1

About 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 15101103) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID15101103
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESNc1nc2c(s1)CC(C(=O)O)CC2
InChIInChI=1S/C8H10N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h4H,1-3H2,(H2,9,10)(H,11,12)
InChIKeyPABNPIILXVLZMR-UHFFFAOYSA-N
XLogP0.91
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 15101103) is 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is Nc1nc2c(s1)CC(C(=O)O)CC2.
What is the InChIKey of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is PABNPIILXVLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h4H,1-3H2,(H2,9,10)(H,11,12).
What are the key properties of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 15101103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).