2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

C27H25N3O5S — CID 4114678

IUPAC2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCc1cccc(N(CCOC(=O)C2CC(=O)N(c3ccccc3)C2)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C27H25N3O5S/c1-19-8-7-11-22(16-19)29(26-23-12-5-6-13-24(23)36(33,34)28-26)14-15-35-27(32)20-17-25(31)30(18-20)21-9-3-2-4-10-21/h2-13,16,20H,14-15,17-18H2,1H3
InChIKeyAEVPIKGDANDRPI-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.55
Rot. Bonds6

About 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 4114678) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID4114678
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCc1cccc(N(CCOC(=O)C2CC(=O)N(c3ccccc3)C2)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C27H25N3O5S/c1-19-8-7-11-22(16-19)29(26-23-12-5-6-13-24(23)36(33,34)28-26)14-15-35-27(32)20-17-25(31)30(18-20)21-9-3-2-4-10-21/h2-13,16,20H,14-15,17-18H2,1H3
InChIKeyAEVPIKGDANDRPI-UHFFFAOYSA-N
XLogP3.55
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 21213724
2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58726844
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6082156
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 97267309
3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58727058
N-methyl-1-(3-methylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17120559
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742

Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 4114678) is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is Cc1cccc(N(CCOC(=O)C2CC(=O)N(c3ccccc3)C2)C2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is AEVPIKGDANDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-19-8-7-11-22(16-19)29(26-23-12-5-6-13-24(23)36(33,34)28-26)14-15-35-27(32)20-17-25(31)30(18-20)21-9-3-2-4-10-21/h2-13,16,20H,14-15,17-18H2,1H3.
What are the key properties of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 4114678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).