[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione

C20H22N2O2S — CID 166718574

IUPAC[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione
SMILESCO/N=C1/C[C@@H](CO)N(C(=S)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C20H22N2O2S/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(25)22-12-17(21-24-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1
InChIKeyUQKTWRYIUITMGC-HGBKYHTQSA-N
MW354.48 g/mol
LogP3.41
Rot. Bonds4

About [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione

[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione (PubChem CID 166718574) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione.

Molecular Properties

Compound Name[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione
PubChem CID166718574
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione
SMILESCO/N=C1/C[C@@H](CO)N(C(=S)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C20H22N2O2S/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(25)22-12-17(21-24-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1
InChIKeyUQKTWRYIUITMGC-HGBKYHTQSA-N
XLogP3.41
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
[4-(2,3-dimethylphenyl)-2-methylphenyl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
CID 178063728
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969899
(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
[2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
CID 142847951
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
CID 178063740

Frequently Asked Questions

What is the IUPAC name of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione?
The IUPAC name of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione (CID 166718574) is [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione.
What is the SMILES notation for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione?
The canonical SMILES for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione is CO/N=C1/C[C@@H](CO)N(C(=S)c2ccc(-c3ccccc3C)cc2)C1.
What is the InChIKey of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione?
The InChIKey is UQKTWRYIUITMGC-HGBKYHTQSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(25)22-12-17(21-24-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1.
What are the key properties of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione?
[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione has a molecular weight of 354.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione is sourced from PubChem (CID 166718574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).