[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

C23H19N3O6S — CID 3843907

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(-c2csc(N3CC(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1
InChIInChI=1S/C23H19N3O6S/c1-14-2-4-15(5-3-14)19-13-33-23(24-19)25-11-17(10-21(25)28)22(29)32-12-20(27)16-6-8-18(9-7-16)26(30)31/h2-9,13,17H,10-12H2,1H3
InChIKeyLTLIJUBYPFCADJ-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.81
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 3843907) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID3843907
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(-c2csc(N3CC(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1
InChIInChI=1S/C23H19N3O6S/c1-14-2-4-15(5-3-14)19-13-33-23(24-19)25-11-17(10-21(25)28)22(29)32-12-20(27)16-6-8-18(9-7-16)26(30)31/h2-9,13,17H,10-12H2,1H3
InChIKeyLTLIJUBYPFCADJ-UHFFFAOYSA-N
XLogP3.81
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 4252875
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 41132998
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878155
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 11837827
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 3843907) is [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(-c2csc(N3CC(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LTLIJUBYPFCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-14-2-4-15(5-3-14)19-13-33-23(24-19)25-11-17(10-21(25)28)22(29)32-12-20(27)16-6-8-18(9-7-16)26(30)31/h2-9,13,17H,10-12H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3843907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).