3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione

C15H13NO2S — CID 118430419

IUPAC3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1
InChIInChI=1S/C15H13NO2S/c1-10-5-6-14-13(7-10)16(15(19)18-14)9-11-3-2-4-12(17)8-11/h2-8,17H,9H2,1H3
InChIKeyHIOZAEZQWIYDEI-UHFFFAOYSA-N
MW271.34 g/mol
LogP4.03
Rot. Bonds2

About 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione

3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione (PubChem CID 118430419) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione
PubChem CID118430419
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1
InChIInChI=1S/C15H13NO2S/c1-10-5-6-14-13(7-10)16(15(19)18-14)9-11-3-2-4-12(17)8-11/h2-8,17H,9H2,1H3
InChIKeyHIOZAEZQWIYDEI-UHFFFAOYSA-N
XLogP4.03
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-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-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione (CID 118430419) is 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione is Cc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1.
What is the InChIKey of 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione?
The InChIKey is HIOZAEZQWIYDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-10-5-6-14-13(7-10)16(15(19)18-14)9-11-3-2-4-12(17)8-11/h2-8,17H,9H2,1H3.
What are the key properties of 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione?
3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione has a molecular weight of 271.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 118430419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).