5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione

C17H10FN3OS2 — CID 2036488

IUPAC5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(F)c1
InChIInChI=1S/C17H10FN3OS2/c18-10-4-3-5-11(8-10)21-16(22)14(24-17(21)23)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,22H
InChIKeyDGOPXHZGBJEIMG-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.36
Rot. Bonds2

About 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione

5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 2036488) has the molecular formula C17H10FN3OS2 and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID2036488
Molecular FormulaC17H10FN3OS2
Molecular Weight355.42 g/mol
Exact Mass355.02
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(F)c1
InChIInChI=1S/C17H10FN3OS2/c18-10-4-3-5-11(8-10)21-16(22)14(24-17(21)23)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,22H
InChIKeyDGOPXHZGBJEIMG-UHFFFAOYSA-N
XLogP3.36
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione (CID 2036488) is 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione is Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(F)c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is DGOPXHZGBJEIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3OS2/c18-10-4-3-5-11(8-10)21-16(22)14(24-17(21)23)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,22H.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 355.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-3-(3-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 2036488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).