2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid

C9H9NO2S — CID 112712917

IUPAC2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid
SMILESO=C(O)CC1=CC=CC2SN=CC12
InChIInChI=1S/C9H9NO2S/c11-9(12)4-6-2-1-3-8-7(6)5-10-13-8/h1-3,5,7-8H,4H2,(H,11,12)
InChIKeyHJTRVEQOMBSOJJ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.67
Rot. Bonds2

About 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid

2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid (PubChem CID 112712917) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid
PubChem CID112712917
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid
SMILESO=C(O)CC1=CC=CC2SN=CC12
InChIInChI=1S/C9H9NO2S/c11-9(12)4-6-2-1-3-8-7(6)5-10-13-8/h1-3,5,7-8H,4H2,(H,11,12)
InChIKeyHJTRVEQOMBSOJJ-UHFFFAOYSA-N
XLogP1.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.67
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 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid?
The IUPAC name of 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid (CID 112712917) is 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid?
The canonical SMILES for 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid is O=C(O)CC1=CC=CC2SN=CC12.
What is the InChIKey of 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid?
The InChIKey is HJTRVEQOMBSOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-9(12)4-6-2-1-3-8-7(6)5-10-13-8/h1-3,5,7-8H,4H2,(H,11,12).
What are the key properties of 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid?
2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid has a molecular weight of 195.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid is sourced from PubChem (CID 112712917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).