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

C21H20ClN3O5S — CID 136695704

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN3O5S/c22-15-6-8-16(9-7-15)25-13-14(12-19(25)26)21(27)30-11-3-10-23-20-17-4-1-2-5-18(17)31(28,29)24-20/h1-2,4-9,14H,3,10-13H2,(H,23,24)/t14-/m1/s1
InChIKeyHJUQDFFXJYJXLH-CQSZACIVSA-N
MW461.93 g/mol
LogP2.36
Rot. Bonds6

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 136695704) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID136695704
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN3O5S/c22-15-6-8-16(9-7-15)25-13-14(12-19(25)26)21(27)30-11-3-10-23-20-17-4-1-2-5-18(17)31(28,29)24-20/h1-2,4-9,14H,3,10-13H2,(H,23,24)/t14-/m1/s1
InChIKeyHJUQDFFXJYJXLH-CQSZACIVSA-N
XLogP2.36
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.36
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 135702303
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
CID 143285462
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
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate
CID 135505654
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-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2924865

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 136695704) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HJUQDFFXJYJXLH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c22-15-6-8-16(9-7-15)25-13-14(12-19(25)26)21(27)30-11-3-10-23-20-17-4-1-2-5-18(17)31(28,29)24-20/h1-2,4-9,14H,3,10-13H2,(H,23,24)/t14-/m1/s1.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 461.93 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 136695704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).