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

C24H20N2O6S — CID 10528106

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
SMILESO=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N2O6S/c27-22(25-15-14-17-6-2-1-3-7-17)18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27)
InChIKeyHCLABVCOLVGUKN-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.62
Rot. Bonds7

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate (PubChem CID 10528106) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
PubChem CID10528106
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
SMILESO=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N2O6S/c27-22(25-15-14-17-6-2-1-3-7-17)18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27)
InChIKeyHCLABVCOLVGUKN-UHFFFAOYSA-N
XLogP2.62
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)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

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
CID 10502109
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 10504894
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate
CID 10600275
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
CID 10622602

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate (CID 10528106) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate is O=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate?
The InChIKey is HCLABVCOLVGUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S/c27-22(25-15-14-17-6-2-1-3-7-17)18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate has a molecular weight of 464.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 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-(2-phenylethylcarbamoyl)benzoate is sourced from PubChem (CID 10528106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).