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

C23H18N2O7S — CID 10695507

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate
SMILESO=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
InChIKeyCBOLHARMZJJAHQ-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.39
Rot. Bonds6

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate (PubChem CID 10695507) 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-(phenylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate
PubChem CID10695507
Molecular FormulaC23H18N2O7S
Molecular Weight466.47 g/mol
Exact Mass466.08
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate
SMILESO=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
InChIKeyCBOLHARMZJJAHQ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N[(4MeOCO)Ph]benzoisothiazolone
CID 13346521
benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 162647484
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
CID 1071005
4-[3-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzoic acid
CID 1534427
Ethyl 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)benzoate
CID 2467794
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 648497
Methyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1006879
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
Methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1289514
Ethyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1303909

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate (CID 10695507) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate is O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate?
The InChIKey is CBOLHARMZJJAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate has a molecular weight of 466.47 g/mol, XLogP of 3.39, 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-(phenylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 10695507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).