(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one

C21H20FN3O3S — CID 8005122

IUPAC(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
SMILESO=C(CSC1=N/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccco1)N1CCCC1
InChIInChI=1S/C21H20FN3O3S/c22-16-7-5-15(6-8-16)12-18-20(27)25(13-17-4-3-11-28-17)21(23-18)29-14-19(26)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2/b18-12-
InChIKeyBDHCHLJCLDZERG-PDGQHHTCSA-N
MW413.47 g/mol
LogP3.51
Rot. Bonds5

About (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one

(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (PubChem CID 8005122) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
PubChem CID8005122
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
SMILESO=C(CSC1=N/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccco1)N1CCCC1
InChIInChI=1S/C21H20FN3O3S/c22-16-7-5-15(6-8-16)12-18-20(27)25(13-17-4-3-11-28-17)21(23-18)29-14-19(26)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2/b18-12-
InChIKeyBDHCHLJCLDZERG-PDGQHHTCSA-N
XLogP3.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (CID 8005122) is (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is O=C(CSC1=N/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccco1)N1CCCC1.
What is the InChIKey of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The InChIKey is BDHCHLJCLDZERG-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-16-7-5-15(6-8-16)12-18-20(27)25(13-17-4-3-11-28-17)21(23-18)29-14-19(26)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2/b18-12-.
What are the key properties of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one has a molecular weight of 413.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is sourced from PubChem (CID 8005122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).