1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one

C21H21N3O5S — CID 122329707

IUPAC1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCSC3c3ccc([N+](=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C21H21N3O5S/c1-29-18-4-2-3-17(12-18)23-13-15(11-19(23)25)20(26)22-9-10-30-21(22)14-5-7-16(8-6-14)24(27)28/h2-8,12,15,21H,9-11,13H2,1H3
InChIKeyQMEPAIOQJKZANZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one

1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one (PubChem CID 122329707) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
PubChem CID122329707
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCSC3c3ccc([N+](=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C21H21N3O5S/c1-29-18-4-2-3-17(12-18)23-13-15(11-19(23)25)20(26)22-9-10-30-21(22)14-5-7-16(8-6-14)24(27)28/h2-8,12,15,21H,9-11,13H2,1H3
InChIKeyQMEPAIOQJKZANZ-UHFFFAOYSA-N
XLogP3.23
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

1-(3-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329174
4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 122328997
1-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329175
1-(4-chlorophenyl)-4-[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
CID 122331394
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106579
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
(Z)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7255208
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one (CID 122329707) is 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCSC3c3ccc([N+](=O)[O-])cc3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The InChIKey is QMEPAIOQJKZANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-18-4-2-3-17(12-18)23-13-15(11-19(23)25)20(26)22-9-10-30-21(22)14-5-7-16(8-6-14)24(27)28/h2-8,12,15,21H,9-11,13H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one has a molecular weight of 427.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122329707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).