(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

C22H19N3O6S — CID 41132998

IUPAC(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(-c2csc(N3C[C@@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1
InChIInChI=1S/C22H19N3O6S/c1-30-18-4-2-3-15(9-18)19-13-32-22(23-19)24-11-16(10-20(24)26)21(27)31-12-14-5-7-17(8-6-14)25(28)29/h2-9,13,16H,10-12H2,1H3/t16-/m0/s1
InChIKeyGNWIPBDZSVHYQF-INIZCTEOSA-N
MW453.48 g/mol
LogP3.82
Rot. Bonds7

About (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41132998) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID41132998
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Name(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(-c2csc(N3C[C@@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1
InChIInChI=1S/C22H19N3O6S/c1-30-18-4-2-3-15(9-18)19-13-32-22(23-19)24-11-16(10-20(24)26)21(27)31-12-14-5-7-17(8-6-14)25(28)29/h2-9,13,16H,10-12H2,1H3/t16-/m0/s1
InChIKeyGNWIPBDZSVHYQF-INIZCTEOSA-N
XLogP3.82
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.82
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-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 9498428
[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 3843907
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(4-methoxyphenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 4252875
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1282303
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 41132998) is (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is COc1cccc(-c2csc(N3C[C@@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1.
What is the InChIKey of (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GNWIPBDZSVHYQF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-30-18-4-2-3-15(9-18)19-13-32-22(23-19)24-11-16(10-20(24)26)21(27)31-12-14-5-7-17(8-6-14)25(28)29/h2-9,13,16H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41132998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).