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

C21H20N4OS2 — CID 2030107

IUPAC5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCN(CC)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1
InChIInChI=1S/C21H20N4OS2/c1-3-24(4-2)14-9-11-15(12-10-14)25-20(26)18(28-21(25)27)13-19-22-16-7-5-6-8-17(16)23-19/h5-13,26H,3-4H2,1-2H3
InChIKeyHZNRDBFXBIIVHW-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.07
Rot. Bonds5

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

5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 2030107) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID2030107
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCN(CC)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1
InChIInChI=1S/C21H20N4OS2/c1-3-24(4-2)14-9-11-15(12-10-14)25-20(26)18(28-21(25)27)13-19-22-16-7-5-6-8-17(16)23-19/h5-13,26H,3-4H2,1-2H3
InChIKeyHZNRDBFXBIIVHW-UHFFFAOYSA-N
XLogP4.07
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-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
3-Butyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451622
3-Butyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115052
5-(4,5-Dihydrobenzimidazol-2-ylidenemethyl)-3-(4-fluorophenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 173297130
(3Z)-3-{3-[4-(diethylamino)phenyl]-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene}-1,3-dihydro-2H-indol-2-one
CID 1353442
(Z)-5-((1H-benzo[d]imidazol-2-yl)methylene)-3-(3-fluorophenyl)-2-thioxothiazolidin-4-one
CID 2036488
3-[4-(Diethylamino)phenyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazole-2-thione
CID 1231423
(5E)-5-(1H-benzimidazol-2-ylmethylidene)-3-(4-methylphenyl)-2-thioxo-1,3-thiazolidin-4-one
CID 3144955
(5Z)-3-[4-(diethylamino)phenyl]-5-(1H-indol-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 135420993
4-hydroxy-3-phenyl-5-[5-(phenylimino)-1,3-pentadienyl]-1,3-thiazole-2(3H)-thione
CID 1734095

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione (CID 2030107) is 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione is CCN(CC)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is HZNRDBFXBIIVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-3-24(4-2)14-9-11-15(12-10-14)25-20(26)18(28-21(25)27)13-19-22-16-7-5-6-8-17(16)23-19/h5-13,26H,3-4H2,1-2H3.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 408.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-3-[4-(diethylamino)phenyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 2030107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).