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

C21H16FN5O6S — CID 55536307

IUPAC1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16FN5O6S/c1-11-2-3-12(6-17(11)26(30)31)16-10-34-21(23-16)24-20(29)13-7-19(28)25(9-13)14-4-5-15(22)18(8-14)27(32)33/h2-6,8,10,13H,7,9H2,1H3,(H,23,24,29)
InChIKeyABAVRYPYNJBPTA-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.07
Rot. Bonds6

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

1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55536307) has the molecular formula C21H16FN5O6S and a molecular weight of 485.45 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55536307
Molecular FormulaC21H16FN5O6S
Molecular Weight485.45 g/mol
Exact Mass485.08
IUPAC Name1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16FN5O6S/c1-11-2-3-12(6-17(11)26(30)31)16-10-34-21(23-16)24-20(29)13-7-19(28)25(9-13)14-4-5-15(22)18(8-14)27(32)33/h2-6,8,10,13H,7,9H2,1H3,(H,23,24,29)
InChIKeyABAVRYPYNJBPTA-UHFFFAOYSA-N
XLogP4.07
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

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
1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55334112
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578508
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
1-(3,4-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6497645
1-(3-chloro-4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17225475
(3R)-1-(4-methyl-3-nitrophenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9056660
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 55536307) is 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ABAVRYPYNJBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O6S/c1-11-2-3-12(6-17(11)26(30)31)16-10-34-21(23-16)24-20(29)13-7-19(28)25(9-13)14-4-5-15(22)18(8-14)27(32)33/h2-6,8,10,13H,7,9H2,1H3,(H,23,24,29).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55536307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).