1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate

C15H11ClN2O2S — CID 2369518

IUPAC1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H11ClN2O2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8,17H2
InChIKeyTVMWTFLKGKKERJ-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.89
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate

1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate (PubChem CID 2369518) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
PubChem CID2369518
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H11ClN2O2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8,17H2
InChIKeyTVMWTFLKGKKERJ-UHFFFAOYSA-N
XLogP3.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate 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

1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25040897
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
CID 2484851
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate (CID 2369518) is 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate?
The InChIKey is TVMWTFLKGKKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8,17H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate?
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate has a molecular weight of 318.79 g/mol, XLogP of 3.89, 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 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2369518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).