(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

C20H21N3O3S — CID 126181938

IUPAC(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N/N=C/c3ccc(SC)cc3)CC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-17-7-5-16(6-8-17)23-13-15(11-19(23)24)20(25)22-21-12-14-3-9-18(27-2)10-4-14/h3-10,12,15H,11,13H2,1-2H3,(H,22,25)/b21-12+/t15-/m0/s1
InChIKeyUEOOVSLYCPJRTP-NGZBARDMSA-N
MW383.47 g/mol
LogP2.92
Rot. Bonds6

About (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126181938) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126181938
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N/N=C/c3ccc(SC)cc3)CC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-17-7-5-16(6-8-17)23-13-15(11-19(23)24)20(25)22-21-12-14-3-9-18(27-2)10-4-14/h3-10,12,15H,11,13H2,1-2H3,(H,22,25)/b21-12+/t15-/m0/s1
InChIKeyUEOOVSLYCPJRTP-NGZBARDMSA-N
XLogP2.92
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 4052001
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218
(3S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136794190
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[(E)-thiophen-2-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 6897475
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126181938) is (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)N/N=C/c3ccc(SC)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UEOOVSLYCPJRTP-NGZBARDMSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-17-7-5-16(6-8-17)23-13-15(11-19(23)24)20(25)22-21-12-14-3-9-18(27-2)10-4-14/h3-10,12,15H,11,13H2,1-2H3,(H,22,25)/b21-12+/t15-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126181938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).