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

C10H11NO2S — CID 82672852

IUPAC2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESC=Cc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C10H11NO2S/c1-2-8-11-9-6(10(12)13)4-3-5-7(9)14-8/h2,6H,1,3-5H2,(H,12,13)
InChIKeyQABLEPUGDBQSSL-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.29
Rot. Bonds2

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

2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 82672852) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID82672852
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESC=Cc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C10H11NO2S/c1-2-8-11-9-6(10(12)13)4-3-5-7(9)14-8/h2,6H,1,3-5H2,(H,12,13)
InChIKeyQABLEPUGDBQSSL-UHFFFAOYSA-N
XLogP2.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 167851204
2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 167854235
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395780
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid
CID 136551353
2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 107537454
2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395811
2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 106819031

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 82672852) is 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is C=Cc1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is QABLEPUGDBQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-8-11-9-6(10(12)13)4-3-5-7(9)14-8/h2,6H,1,3-5H2,(H,12,13).
What are the key properties of 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 209.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 82672852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).