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

C17H12FN3OS2 — CID 173297130

IUPAC5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=C3C=CCCC3=N2)sc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS2/c18-10-5-7-11(8-6-10)21-16(22)14(24-17(21)23)9-15-19-12-3-1-2-4-13(12)20-15/h1,3,5-9,22H,2,4H2
InChIKeyNGZHLOBTQYDGEH-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.66
Rot. Bonds2

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

5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 173297130) has the molecular formula C17H12FN3OS2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID173297130
Molecular FormulaC17H12FN3OS2
Molecular Weight357.44 g/mol
Exact Mass357.04
IUPAC Name5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=C3C=CCCC3=N2)sc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS2/c18-10-5-7-11(8-6-10)21-16(22)14(24-17(21)23)9-15-19-12-3-1-2-4-13(12)20-15/h1,3,5-9,22H,2,4H2
InChIKeyNGZHLOBTQYDGEH-UHFFFAOYSA-N
XLogP4.66
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-benzimidazol-2-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-4-thiazolidinone
CID 1206083
(5E)-5-(1H-benzimidazol-2-ylmethylene)-3-[4-(diethylamino)phenyl]-2-thioxo-1,3-thiazolidin-4-one
CID 2030107
(5E)-5-(1H-benzimidazol-2-ylmethylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 1867733
(Z)-5-((1H-benzo[d]imidazol-2-yl)methylene)-3-(2-fluorophenyl)-2-thioxothiazolidin-4-one
CID 1953119
(5Z)-5-(5-fluoro-2-hydroxy-3H-indol-3-ylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 1306124
(5E)-5-(1H-benzimidazol-2-ylmethylidene)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1357031
(Z)-3-(4-fluorophenyl)-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-4-one
CID 1390421
(Z)-3-(2-fluorophenyl)-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-4-one
CID 1544040
3-(3-fluorophenyl)-5-[(2-methyl-1H-indol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 135404010
(5Z)-5-[(2-methyl-1H-indol-3-yl)methylidene]-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 135411952
3-(3-Fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1202043
3-(4-Fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1328249

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione (CID 173297130) is 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione is Oc1c(C=C2N=C3C=CCCC3=N2)sc(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is NGZHLOBTQYDGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS2/c18-10-5-7-11(8-6-10)21-16(22)14(24-17(21)23)9-15-19-12-3-1-2-4-13(12)20-15/h1,3,5-9,22H,2,4H2.
What are the key properties of 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione?
5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 357.44 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 173297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).