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

C13H11N3OS2 — CID 1311812

IUPAC5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)7-11-14-8-5-3-4-6-9(8)15-11/h3-7,17H,2H2,1H3
InChIKeyZFVYBLOLGPZNKU-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.26
Rot. Bonds2

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

5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 1311812) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID1311812
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)7-11-14-8-5-3-4-6-9(8)15-11/h3-7,17H,2H2,1H3
InChIKeyZFVYBLOLGPZNKU-UHFFFAOYSA-N
XLogP2.26
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.26
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-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (CID 1311812) is 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is ZFVYBLOLGPZNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)7-11-14-8-5-3-4-6-9(8)15-11/h3-7,17H,2H2,1H3.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 289.38 g/mol, XLogP of 2.26, 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-ethyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 1311812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).