3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione

C17H14N2O2S2 — CID 3113510

IUPAC3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESOc1cccc(/N=C/c2sc(=S)n(Cc3ccccc3)c2O)c1
InChIInChI=1S/C17H14N2O2S2/c20-14-8-4-7-13(9-14)18-10-15-16(21)19(17(22)23-15)11-12-5-2-1-3-6-12/h1-10,20-21H,11H2/b18-10+
InChIKeyNXIXKFPPJVGNCG-VCHYOVAHSA-N
MW342.45 g/mol
LogP4.49
Rot. Bonds4

About 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione

3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione (PubChem CID 3113510) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
PubChem CID3113510
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESOc1cccc(/N=C/c2sc(=S)n(Cc3ccccc3)c2O)c1
InChIInChI=1S/C17H14N2O2S2/c20-14-8-4-7-13(9-14)18-10-15-16(21)19(17(22)23-15)11-12-5-2-1-3-6-12/h1-10,20-21H,11H2/b18-10+
InChIKeyNXIXKFPPJVGNCG-VCHYOVAHSA-N
XLogP4.49
TPSA57.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione (CID 3113510) is 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione is Oc1cccc(/N=C/c2sc(=S)n(Cc3ccccc3)c2O)c1.
What is the InChIKey of 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The InChIKey is NXIXKFPPJVGNCG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c20-14-8-4-7-13(9-14)18-10-15-16(21)19(17(22)23-15)11-12-5-2-1-3-6-12/h1-10,20-21H,11H2/b18-10+.
What are the key properties of 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione has a molecular weight of 342.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 3113510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).