2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C20H18ClN3O5S — CID 135702303

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18ClN3O5S/c21-14-5-7-15(8-6-14)24-12-13(11-18(24)25)20(26)29-10-9-22-19-16-3-1-2-4-17(16)30(27,28)23-19/h1-8,13H,9-12H2,(H,22,23)/t13-/m0/s1
InChIKeyUNEIADXOBNBOGV-ZDUSSCGKSA-N
MW447.90 g/mol
LogP1.97
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 135702303) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID135702303
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18ClN3O5S/c21-14-5-7-15(8-6-14)24-12-13(11-18(24)25)20(26)29-10-9-22-19-16-3-1-2-4-17(16)30(27,28)23-19/h1-8,13H,9-12H2,(H,22,23)/t13-/m0/s1
InChIKeyUNEIADXOBNBOGV-ZDUSSCGKSA-N
XLogP1.97
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 136695704
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 1040862
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 135702303) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UNEIADXOBNBOGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-14-5-7-15(8-6-14)24-12-13(11-18(24)25)20(26)29-10-9-22-19-16-3-1-2-4-17(16)30(27,28)23-19/h1-8,13H,9-12H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 1.97, 5 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-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 135702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).