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

C9H11NO2S — CID 59167670

IUPAC2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCc1nc2c(s1)CC(C(=O)O)CC2
InChIInChI=1S/C9H11NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h6H,2-4H2,1H3,(H,11,12)
InChIKeyRAXSWWRGXDCMME-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.64
Rot. Bonds1

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

2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59167670) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID59167670
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCc1nc2c(s1)CC(C(=O)O)CC2
InChIInChI=1S/C9H11NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h6H,2-4H2,1H3,(H,11,12)
InChIKeyRAXSWWRGXDCMME-UHFFFAOYSA-N
XLogP1.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 59167670) is 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is Cc1nc2c(s1)CC(C(=O)O)CC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is RAXSWWRGXDCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h6H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59167670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).