1,3-benzothiazol-2-ylmethyl 4-aminobenzoate

C15H12N2O2S — CID 2128671

IUPAC1,3-benzothiazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H12N2O2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9,16H2
InChIKeyOCOPUSZEAXNOHR-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.24
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate

1,3-benzothiazol-2-ylmethyl 4-aminobenzoate (PubChem CID 2128671) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-aminobenzoate
PubChem CID2128671
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H12N2O2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9,16H2
InChIKeyOCOPUSZEAXNOHR-UHFFFAOYSA-N
XLogP3.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
2-Aminobenzothiazole deriv., 2
CID 829035
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Ptp1B-IN-22
CID 742352
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
2-(4-Aminophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 3665766
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate (CID 2128671) is 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate is Nc1ccc(C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate?
The InChIKey is OCOPUSZEAXNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9,16H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate?
1,3-benzothiazol-2-ylmethyl 4-aminobenzoate has a molecular weight of 284.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-aminobenzoate is sourced from PubChem (CID 2128671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).