[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate

C24H19N3O5S — CID 97267309

IUPAC[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C24H19N3O5S/c28-22-14-16(15-27(22)17-8-2-1-3-9-17)24(29)32-20-12-6-5-11-19(20)25-23-18-10-4-7-13-21(18)33(30,31)26-23/h1-13,16H,14-15H2,(H,25,26)/t16-/m1/s1
InChIKeyUXQVOXJQEXTVNM-MRXNPFEDSA-N
MW461.50 g/mol
LogP3.21
Rot. Bonds4

About [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 97267309) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID97267309
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C24H19N3O5S/c28-22-14-16(15-27(22)17-8-2-1-3-9-17)24(29)32-20-12-6-5-11-19(20)25-23-18-10-4-7-13-21(18)33(30,31)26-23/h1-13,16H,14-15H2,(H,25,26)/t16-/m1/s1
InChIKeyUXQVOXJQEXTVNM-MRXNPFEDSA-N
XLogP3.21
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 21213724
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 55611421
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 4114678
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
(2-methoxyphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220494
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 27153708
(3S)-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 34909716

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 97267309) is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is UXQVOXJQEXTVNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19N3O5S/c28-22-14-16(15-27(22)17-8-2-1-3-9-17)24(29)32-20-12-6-5-11-19(20)25-23-18-10-4-7-13-21(18)33(30,31)26-23/h1-13,16H,14-15H2,(H,25,26)/t16-/m1/s1.
What are the key properties of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97267309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).