ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate

C16H13NO3S — CID 2467794

IUPACethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
InChIKeyYICDSLBAVQXFOF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.23
Rot. Bonds3

About ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate

ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 2467794) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID2467794
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
InChIKeyYICDSLBAVQXFOF-UHFFFAOYSA-N
XLogP3.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate (CID 2467794) is ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate is CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is YICDSLBAVQXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 299.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2467794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).