(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide

C20H17FN4O2S — CID 51940220

IUPAC(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C20H17FN4O2S/c21-16-6-1-2-7-17(16)25-12-13(10-18(25)26)19(27)23-14-4-3-5-15(11-14)24-9-8-22-20(24)28/h1-9,11,13H,10,12H2,(H,22,28)(H,23,27)/t13-/m0/s1
InChIKeyHXEJIMDGQSVZOG-ZDUSSCGKSA-N
MW396.45 g/mol
LogP3.67
Rot. Bonds4

About (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 51940220) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID51940220
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C20H17FN4O2S/c21-16-6-1-2-7-17(16)25-12-13(10-18(25)26)19(27)23-14-4-3-5-15(11-14)24-9-8-22-20(24)28/h1-9,11,13H,10,12H2,(H,22,28)(H,23,27)/t13-/m0/s1
InChIKeyHXEJIMDGQSVZOG-ZDUSSCGKSA-N
XLogP3.67
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 56507833
1-(2-fluorophenyl)-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 580303
(3S)-N-(3,5-dichlorophenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529003
(3S)-N-(3,4-difluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978656
(3S)-1-(3-acetamidophenyl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727107
(3R)-1-(2-fluorophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 8572964
N-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55616772
1-(2-fluorophenyl)-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 51176548
(3S)-N-(2,4-dichlorophenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30932440
(3S)-N-(3-fluorophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350856
1-(2,6-difluorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113192285
N-(4-chloro-3-cyanophenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55480879

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 51940220) is (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(-n2cc[nH]c2=S)c1)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is HXEJIMDGQSVZOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c21-16-6-1-2-7-17(16)25-12-13(10-18(25)26)19(27)23-14-4-3-5-15(11-14)24-9-8-22-20(24)28/h1-9,11,13H,10,12H2,(H,22,28)(H,23,27)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluorophenyl)-5-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51940220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).