1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone

C18H20FN3OS — CID 95633410

IUPAC1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C18H20FN3OS/c1-2-10-24-12-17(23)22-9-5-8-16(22)18-20-11-15(21-18)13-6-3-4-7-14(13)19/h2-4,6-7,11,16H,1,5,8-10,12H2,(H,20,21)/t16-/m0/s1
InChIKeyQFDPLPFTLJUUQG-INIZCTEOSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds6

About 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone

1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone (PubChem CID 95633410) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone
PubChem CID95633410
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C18H20FN3OS/c1-2-10-24-12-17(23)22-9-5-8-16(22)18-20-11-15(21-18)13-6-3-4-7-14(13)19/h2-4,6-7,11,16H,1,5,8-10,12H2,(H,20,21)/t16-/m0/s1
InChIKeyQFDPLPFTLJUUQG-INIZCTEOSA-N
XLogP3.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone (CID 95633410) is 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone is C=CCSCC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone?
The InChIKey is QFDPLPFTLJUUQG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-2-10-24-12-17(23)22-9-5-8-16(22)18-20-11-15(21-18)13-6-3-4-7-14(13)19/h2-4,6-7,11,16H,1,5,8-10,12H2,(H,20,21)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone?
1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone has a molecular weight of 345.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone is sourced from PubChem (CID 95633410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).