3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione

C17H14N2OS2 — CID 1215260

IUPAC3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(11-18-14-9-5-2-6-10-14)22-17(21)19(16)12-13-7-3-1-4-8-13/h1-11,20H,12H2/b18-11+
InChIKeyBCBLMPHKXXAPGX-WOJGMQOQSA-N
MW326.45 g/mol
LogP4.78
Rot. Bonds4

About 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione

3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (PubChem CID 1215260) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
PubChem CID1215260
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(11-18-14-9-5-2-6-10-14)22-17(21)19(16)12-13-7-3-1-4-8-13/h1-11,20H,12H2/b18-11+
InChIKeyBCBLMPHKXXAPGX-WOJGMQOQSA-N
XLogP4.78
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (CID 1215260) is 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The InChIKey is BCBLMPHKXXAPGX-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-16-15(11-18-14-9-5-2-6-10-14)22-17(21)19(16)12-13-7-3-1-4-8-13/h1-11,20H,12H2/b18-11+.
What are the key properties of 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione has a molecular weight of 326.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 1215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).