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

C23H19N3O6S — CID 10624038

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate
SMILESO=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-10-12-18(13-11-17)25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyJKZPXEHLTCGRIF-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.97
Rot. Bonds6

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate (PubChem CID 10624038) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate
PubChem CID10624038
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate
SMILESO=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-10-12-18(13-11-17)25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyJKZPXEHLTCGRIF-UHFFFAOYSA-N
XLogP2.97
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate (CID 10624038) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate is O=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate?
The InChIKey is JKZPXEHLTCGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-10-12-18(13-11-17)25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate has a molecular weight of 465.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate is sourced from PubChem (CID 10624038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).