3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

C15H12N2O3S — CID 104631513

IUPAC3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8,16H2,(H,18,19)
InChIKeyQYOSXGVGSLFRFS-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.16
Rot. Bonds4

About 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid (PubChem CID 104631513) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
PubChem CID104631513
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8,16H2,(H,18,19)
InChIKeyQYOSXGVGSLFRFS-UHFFFAOYSA-N
XLogP3.16
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic 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

4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
CID 43379750
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116552292
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid (CID 104631513) is 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid is Nc1cc(C(=O)O)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid?
The InChIKey is QYOSXGVGSLFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8,16H2,(H,18,19).
What are the key properties of 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid?
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 104631513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).