5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione

C18H10F3N3OS2 — CID 1357031

IUPAC5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F3N3OS2/c19-18(20,21)10-4-3-5-11(8-10)24-16(25)14(27-17(24)26)9-15-22-12-6-1-2-7-13(12)23-15/h1-9,25H
InChIKeyZIHVHSZCKSKXKL-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.24
Rot. Bonds2

About 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione

5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione (PubChem CID 1357031) has the molecular formula C18H10F3N3OS2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
PubChem CID1357031
Molecular FormulaC18H10F3N3OS2
Molecular Weight405.43 g/mol
Exact Mass405.02
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F3N3OS2/c19-18(20,21)10-4-3-5-11(8-10)24-16(25)14(27-17(24)26)9-15-22-12-6-1-2-7-13(12)23-15/h1-9,25H
InChIKeyZIHVHSZCKSKXKL-UHFFFAOYSA-N
XLogP4.24
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.24
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)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione (CID 1357031) is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione is Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The InChIKey is ZIHVHSZCKSKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3OS2/c19-18(20,21)10-4-3-5-11(8-10)24-16(25)14(27-17(24)26)9-15-22-12-6-1-2-7-13(12)23-15/h1-9,25H.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione has a molecular weight of 405.43 g/mol, XLogP of 4.24, 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)-4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 1357031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).