[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate

C15H12N2O2S — CID 58960450

IUPAC[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c1-9(18)19-12-6-7-13-14(8-12)20-15(17-13)10-2-4-11(16)5-3-10/h2-8H,16H2,1H3
InChIKeyYWLHPJHQBQLULW-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.47
Rot. Bonds2

About [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate

[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate (PubChem CID 58960450) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
PubChem CID58960450
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c1-9(18)19-12-6-7-13-14(8-12)20-15(17-13)10-2-4-11(16)5-3-10/h2-8H,16H2,1H3
InChIKeyYWLHPJHQBQLULW-UHFFFAOYSA-N
XLogP3.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate 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-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
CID 59547157
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
CID 67276495
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
CID 140929260
4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
CID 89019283
[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
CID 118509707
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate?
The IUPAC name of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate (CID 58960450) is [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate.
What is the SMILES notation for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate?
The canonical SMILES for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate?
The InChIKey is YWLHPJHQBQLULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9(18)19-12-6-7-13-14(8-12)20-15(17-13)10-2-4-11(16)5-3-10/h2-8H,16H2,1H3.
What are the key properties of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate?
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate has a molecular weight of 284.34 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate is sourced from PubChem (CID 58960450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).