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

C19H15N3OS2 — CID 4762613

IUPAC5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(C)c(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1
InChIInChI=1S/C19H15N3OS2/c1-11-7-8-12(2)15(9-11)22-18(23)16(25-19(22)24)10-17-20-13-5-3-4-6-14(13)21-17/h3-10,23H,1-2H3
InChIKeyDOAJXLMJYKFIEM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.84
Rot. Bonds2

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

5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 4762613) has the molecular formula C19H15N3OS2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID4762613
Molecular FormulaC19H15N3OS2
Molecular Weight365.48 g/mol
Exact Mass365.07
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(C)c(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1
InChIInChI=1S/C19H15N3OS2/c1-11-7-8-12(2)15(9-11)22-18(23)16(25-19(22)24)10-17-20-13-5-3-4-6-14(13)21-17/h3-10,23H,1-2H3
InChIKeyDOAJXLMJYKFIEM-UHFFFAOYSA-N
XLogP3.84
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.84
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-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione (CID 4762613) is 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione is Cc1ccc(C)c(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is DOAJXLMJYKFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS2/c1-11-7-8-12(2)15(9-11)22-18(23)16(25-19(22)24)10-17-20-13-5-3-4-6-14(13)21-17/h3-10,23H,1-2H3.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 365.48 g/mol, XLogP of 3.84, 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-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 4762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).