ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate

C16H14N2O2S — CID 71454262

IUPACethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3sc(N)nc3c2)c1
InChIInChI=1S/C16H14N2O2S/c1-2-20-15(19)12-5-3-4-10(8-12)11-6-7-14-13(9-11)18-16(17)21-14/h3-9H,2H2,1H3,(H2,17,18)
InChIKeyQJKAOPUHRJCJCH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.72
Rot. Bonds3

About ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate

ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate (PubChem CID 71454262) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate
PubChem CID71454262
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3sc(N)nc3c2)c1
InChIInChI=1S/C16H14N2O2S/c1-2-20-15(19)12-5-3-4-10(8-12)11-6-7-14-13(9-11)18-16(17)21-14/h3-9H,2H2,1H3,(H2,17,18)
InChIKeyQJKAOPUHRJCJCH-UHFFFAOYSA-N
XLogP3.72
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate?
The IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate (CID 71454262) is ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate?
The canonical SMILES for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate is CCOC(=O)c1cccc(-c2ccc3sc(N)nc3c2)c1.
What is the InChIKey of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate?
The InChIKey is QJKAOPUHRJCJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-15(19)12-5-3-4-10(8-12)11-6-7-14-13(9-11)18-16(17)21-14/h3-9H,2H2,1H3,(H2,17,18).
What are the key properties of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate?
ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate has a molecular weight of 298.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)benzoate is sourced from PubChem (CID 71454262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).