2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid

C12H11NO2S — CID 66720662

IUPAC2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid
SMILESCCC(=Cc1cccc2nscc12)C(=O)O
InChIInChI=1S/C12H11NO2S/c1-2-8(12(14)15)6-9-4-3-5-11-10(9)7-16-13-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyCTSLJUQPOMVACJ-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.17
Rot. Bonds3

About 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid

2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid (PubChem CID 66720662) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid
PubChem CID66720662
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid
SMILESCCC(=Cc1cccc2nscc12)C(=O)O
InChIInChI=1S/C12H11NO2S/c1-2-8(12(14)15)6-9-4-3-5-11-10(9)7-16-13-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyCTSLJUQPOMVACJ-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid?
The IUPAC name of 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid (CID 66720662) is 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid?
The canonical SMILES for 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid is CCC(=Cc1cccc2nscc12)C(=O)O.
What is the InChIKey of 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid?
The InChIKey is CTSLJUQPOMVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-8(12(14)15)6-9-4-3-5-11-10(9)7-16-13-11/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid?
2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid has a molecular weight of 233.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid is sourced from PubChem (CID 66720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).