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

C18H13N3OS2 — CID 2034665

IUPAC5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
SMILESCc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1
InChIInChI=1S/C18H13N3OS2/c1-11-5-4-6-12(9-11)21-17(22)15(24-18(21)23)10-16-19-13-7-2-3-8-14(13)20-16/h2-10,22H,1H3
InChIKeyGMZAESLVWOPRHQ-UHFFFAOYSA-N
MW351.46 g/mol
LogP3.53
Rot. Bonds2

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

5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione (PubChem CID 2034665) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
PubChem CID2034665
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
SMILESCc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1
InChIInChI=1S/C18H13N3OS2/c1-11-5-4-6-12(9-11)21-17(22)15(24-18(21)23)10-16-19-13-7-2-3-8-14(13)20-16/h2-10,22H,1H3
InChIKeyGMZAESLVWOPRHQ-UHFFFAOYSA-N
XLogP3.53
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 53.53
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-methylphenyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione (CID 2034665) is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione is Cc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
The InChIKey is GMZAESLVWOPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS2/c1-11-5-4-6-12(9-11)21-17(22)15(24-18(21)23)10-16-19-13-7-2-3-8-14(13)20-16/h2-10,22H,1H3.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione has a molecular weight of 351.46 g/mol, XLogP of 3.53, 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-methylphenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 2034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).