3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid

C8H7NO2S — CID 112712345

IUPAC3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)C1=CC2C=NSC2C=C1
InChIInChI=1S/C8H7NO2S/c10-8(11)5-1-2-7-6(3-5)4-9-12-7/h1-4,6-7H,(H,10,11)
InChIKeyPFWSSTGTIIALOV-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.28
Rot. Bonds1

About 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid

3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid (PubChem CID 112712345) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
PubChem CID112712345
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)C1=CC2C=NSC2C=C1
InChIInChI=1S/C8H7NO2S/c10-8(11)5-1-2-7-6(3-5)4-9-12-7/h1-4,6-7H,(H,10,11)
InChIKeyPFWSSTGTIIALOV-UHFFFAOYSA-N
XLogP1.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid (CID 112712345) is 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid is O=C(O)C1=CC2C=NSC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is PFWSSTGTIIALOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-8(11)5-1-2-7-6(3-5)4-9-12-7/h1-4,6-7H,(H,10,11).
What are the key properties of 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid?
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 181.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 112712345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).