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

C15H11ClN2O2S — CID 104631676

IUPAC1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C15H11ClN2O2S/c16-14-9(4-3-5-10(14)17)15(19)20-8-13-18-11-6-1-2-7-12(11)21-13/h1-7H,8,17H2
InChIKeyIUUJEILTKMSWDO-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.89
Rot. Bonds3

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

1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate (PubChem CID 104631676) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
PubChem CID104631676
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C15H11ClN2O2S/c16-14-9(4-3-5-10(14)17)15(19)20-8-13-18-11-6-1-2-7-12(11)21-13/h1-7H,8,17H2
InChIKeyIUUJEILTKMSWDO-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'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
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 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate (CID 104631676) is 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCc2nc3ccccc3s2)c1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate?
The InChIKey is IUUJEILTKMSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-14-9(4-3-5-10(14)17)15(19)20-8-13-18-11-6-1-2-7-12(11)21-13/h1-7H,8,17H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate?
1,3-benzothiazol-2-ylmethyl 3-amino-2-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 3-amino-2-chlorobenzoate is sourced from PubChem (CID 104631676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).