2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

C23H26N2O7S — CID 124824276

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H26N2O7S/c1-14(2)13-18(25-21(27)15-7-3-4-8-16(15)22(25)28)23(29)32-12-11-24-20(26)17-9-5-6-10-19(17)33(24,30)31/h3-6,9-10,14-16,18H,7-8,11-13H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyFJJBEYMJYOMHMZ-JFIYKMOQSA-N
MW474.54 g/mol
LogP1.74
Rot. Bonds7

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (PubChem CID 124824276) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
PubChem CID124824276
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H26N2O7S/c1-14(2)13-18(25-21(27)15-7-3-4-8-16(15)22(25)28)23(29)32-12-11-24-20(26)17-9-5-6-10-19(17)33(24,30)31/h3-6,9-10,14-16,18H,7-8,11-13H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyFJJBEYMJYOMHMZ-JFIYKMOQSA-N
XLogP1.74
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98329510
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965737
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24576701
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24565260
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124737826

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (CID 124824276) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is CC(C)C[C@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The InChIKey is FJJBEYMJYOMHMZ-JFIYKMOQSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-14(2)13-18(25-21(27)15-7-3-4-8-16(15)22(25)28)23(29)32-12-11-24-20(26)17-9-5-6-10-19(17)33(24,30)31/h3-6,9-10,14-16,18H,7-8,11-13H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate has a molecular weight of 474.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 124824276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).