2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C8H9NO2S — CID 140505309

IUPAC2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1C=CC=C2SCNC21
InChIInChI=1S/C8H9NO2S/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-3,5,7,9H,4H2,(H,10,11)
InChIKeyQFXNTBFKKNVYGO-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.80
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 140505309) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID140505309
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1C=CC=C2SCNC21
InChIInChI=1S/C8H9NO2S/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-3,5,7,9H,4H2,(H,10,11)
InChIKeyQFXNTBFKKNVYGO-UHFFFAOYSA-N
XLogP0.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid
CID 163558508
2-hydroxycyclopenta-2,4-diene-1-carboxylic acid
CID 174889379
N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 91220009
5-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 21253300
3,3a-dihydro-2H-cyclopenta[b]thiophene-2-carboxamide
CID 66702112
cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
2-oxalocyclopenta-2,4-diene-1-carboxylic acid
CID 146361988
6-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 121283248
2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine
CID 21266580
6-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154129475
1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272
methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate
CID 91144826

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 140505309) is 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid is O=C(O)C1C=CC=C2SCNC21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is QFXNTBFKKNVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-3,5,7,9H,4H2,(H,10,11).
What are the key properties of 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 183.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 140505309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).