ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate

C25H23NO5S — CID 134954690

IUPACethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)c2ccccc2S(=O)(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-2-31-24(28)25(18-17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)32(29,30)26(25)23(27)20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3/t25-/m1/s1
InChIKeyGORHGSRGWCMQLQ-RUZDIDTESA-N
MW449.53 g/mol
LogP3.92
Rot. Bonds6

About ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate

ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate (PubChem CID 134954690) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
PubChem CID134954690
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Nameethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)c2ccccc2S(=O)(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-2-31-24(28)25(18-17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)32(29,30)26(25)23(27)20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3/t25-/m1/s1
InChIKeyGORHGSRGWCMQLQ-RUZDIDTESA-N
XLogP3.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
CID 67856098
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
butylbenzene;ethyl carbamate
CID 175305774
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
CID 158970570
CID 158970570
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
CID 11740184
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate
CID 139182296

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate?
The IUPAC name of ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate (CID 134954690) is ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate is CCOC(=O)[C@@]1(CCc2ccccc2)c2ccccc2S(=O)(=O)N1C(=O)c1ccccc1.
What is the InChIKey of ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate?
The InChIKey is GORHGSRGWCMQLQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO5S/c1-2-31-24(28)25(18-17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)32(29,30)26(25)23(27)20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3/t25-/m1/s1.
What are the key properties of ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate?
ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 134954690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).