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

C15H11NO3S — CID 13346521

IUPACmethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3S/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3
InChIKeyZIFJJRRCTKAIGB-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.84
Rot. Bonds2

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

methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 13346521) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID13346521
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3S/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3
InChIKeyZIFJJRRCTKAIGB-UHFFFAOYSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate (CID 13346521) is methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate is COC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is ZIFJJRRCTKAIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3.
What are the key properties of methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 285.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 13346521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).