(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate

C23H18N2O7S — CID 10600275

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Oc1ccccc1
InChIInChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-31-22(27)17-12-10-16(11-13-17)14-24-23(28)32-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,24,28)
InChIKeyAJJBIDVAXQVTKM-UHFFFAOYSA-N
MW466.47 g/mol
LogP2.93
Rot. Bonds6

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate (PubChem CID 10600275) has the molecular formula C23H18N2O7S and a molecular weight of 466.47 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate
PubChem CID10600275
Molecular FormulaC23H18N2O7S
Molecular Weight466.47 g/mol
Exact Mass466.08
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Oc1ccccc1
InChIInChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-31-22(27)17-12-10-16(11-13-17)14-24-23(28)32-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,24,28)
InChIKeyAJJBIDVAXQVTKM-UHFFFAOYSA-N
XLogP2.93
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate (CID 10600275) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate is O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Oc1ccccc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate?
The InChIKey is AJJBIDVAXQVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-31-22(27)17-12-10-16(11-13-17)14-24-23(28)32-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,24,28).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate has a molecular weight of 466.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate is sourced from PubChem (CID 10600275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).