methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C15H12N2O4S — CID 733222

IUPACmethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)10-5-4-6-11(9-10)16-14-12-7-2-3-8-13(12)22(19,20)17-14/h2-9H,1H3,(H,16,17)
InChIKeyIMTJHKSCOZHINM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 733222) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID733222
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)10-5-4-6-11(9-10)16-14-12-7-2-3-8-13(12)22(19,20)17-14/h2-9H,1H3,(H,16,17)
InChIKeyIMTJHKSCOZHINM-UHFFFAOYSA-N
XLogP2.03
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 733222) is methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is COC(=O)c1cccc(NC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is IMTJHKSCOZHINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-21-15(18)10-5-4-6-11(9-10)16-14-12-7-2-3-8-13(12)22(19,20)17-14/h2-9H,1H3,(H,16,17).
What are the key properties of methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 316.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 733222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).