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

C21H18N4O4S — CID 55334112

IUPAC1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2=O)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-5-7-16(8-6-13)24-11-15(10-19(24)26)20(27)23-21-22-18(12-30-21)14-3-2-4-17(9-14)25(28)29/h2-9,12,15H,10-11H2,1H3,(H,22,23,27)
InChIKeyWCAVCGDUHCRRRJ-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.02
Rot. Bonds5

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

1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55334112) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55334112
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2=O)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-5-7-16(8-6-13)24-11-15(10-19(24)26)20(27)23-21-22-18(12-30-21)14-3-2-4-17(9-14)25(28)29/h2-9,12,15H,10-11H2,1H3,(H,22,23,27)
InChIKeyWCAVCGDUHCRRRJ-UHFFFAOYSA-N
XLogP4.02
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55536307
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55468721
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
(3S)-1-(2-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 9351117
(3R)-1-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7462526
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578508
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569326

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 55334112) is 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WCAVCGDUHCRRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-5-7-16(8-6-13)24-11-15(10-19(24)26)20(27)23-21-22-18(12-30-21)14-3-2-4-17(9-14)25(28)29/h2-9,12,15H,10-11H2,1H3,(H,22,23,27).
What are the key properties of 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).