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

C9H11NO2S — CID 79566783

IUPAC6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C9H11NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVJIZTQIGQBCWCE-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.97
Rot. Bonds1

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

6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (PubChem CID 79566783) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
PubChem CID79566783
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C9H11NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVJIZTQIGQBCWCE-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62929838
6,6-Dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 64400562
Sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 75412210
Lithium(1+) ion 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 119032078
Lithium(1+) ion 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 137965879
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 4362579
Ethyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 176218138
6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 177719616
5-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 177729061
2-[[6-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
CID 64757353
7-Fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 84721336
7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
CID 84724442

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (CID 79566783) is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is CC1CCc2nc(C(=O)O)sc2C1.
What is the InChIKey of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is VJIZTQIGQBCWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 79566783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).