5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18F2N4OS2 — CID 78107754

IUPAC5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1ccc2ncn(-c3ccc(N4CCC(F)(F)CC4)cc3)c2c1
InChIInChI=1S/C22H18F2N4OS2/c23-22(24)7-9-27(10-8-22)15-2-4-16(5-3-15)28-13-25-17-6-1-14(11-18(17)28)12-19-20(29)26-21(30)31-19/h1-6,11-13H,7-10H2,(H,26,29,30)
InChIKeyLFXLATOYEFYOMT-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.75
Rot. Bonds3

About 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 78107754) has the molecular formula C22H18F2N4OS2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID78107754
Molecular FormulaC22H18F2N4OS2
Molecular Weight456.54 g/mol
Exact Mass456.09
IUPAC Name5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1ccc2ncn(-c3ccc(N4CCC(F)(F)CC4)cc3)c2c1
InChIInChI=1S/C22H18F2N4OS2/c23-22(24)7-9-27(10-8-22)15-2-4-16(5-3-15)28-13-25-17-6-1-14(11-18(17)28)12-19-20(29)26-21(30)31-19/h1-6,11-13H,7-10H2,(H,26,29,30)
InChIKeyLFXLATOYEFYOMT-UHFFFAOYSA-N
XLogP4.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71549108
(5Z)-5-[[3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548978
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548827
(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89493865
(5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71550078
(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71549110
2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione
CID 78107752
5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 78107806
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89493998
(5Z)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494105

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 78107754) is 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1ccc2ncn(-c3ccc(N4CCC(F)(F)CC4)cc3)c2c1.
What is the InChIKey of 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LFXLATOYEFYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS2/c23-22(24)7-9-27(10-8-22)15-2-4-16(5-3-15)28-13-25-17-6-1-14(11-18(17)28)12-19-20(29)26-21(30)31-19/h1-6,11-13H,7-10H2,(H,26,29,30).
What are the key properties of 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.54 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 78107754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).