methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate

C21H19NO3S — CID 130370076

IUPACmethyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccccc3C)c2)cc1O
InChIInChI=1S/C21H19NO3S/c1-14-6-3-4-9-18(14)15-7-5-8-17(12-15)26-22-16-10-11-19(20(23)13-16)21(24)25-2/h3-13,22-23H,1-2H3
InChIKeyPVHGLNNRLFFBLG-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.27
Rot. Bonds5

About methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate

methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate (PubChem CID 130370076) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
PubChem CID130370076
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccccc3C)c2)cc1O
InChIInChI=1S/C21H19NO3S/c1-14-6-3-4-9-18(14)15-7-5-8-17(12-15)26-22-16-10-11-19(20(23)13-16)21(24)25-2/h3-13,22-23H,1-2H3
InChIKeyPVHGLNNRLFFBLG-UHFFFAOYSA-N
XLogP5.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
CID 130370061
methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate
CID 130370217
1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
CID 130370038
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-(3-hydroxyphenyl)naphthalene-1-carboxylate
CID 169271541
methyl 3-(2-methylphenyl)-1,2-oxazole-4-carboxylate
CID 870098
methyl 4-chlorosulfanyl-2-hydroxybenzoate
CID 87620166
methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate (CID 130370076) is methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate is COC(=O)c1ccc(NSc2cccc(-c3ccccc3C)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate?
The InChIKey is PVHGLNNRLFFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-6-3-4-9-18(14)15-7-5-8-17(12-15)26-22-16-10-11-19(20(23)13-16)21(24)25-2/h3-13,22-23H,1-2H3.
What are the key properties of methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate?
methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate has a molecular weight of 365.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate is sourced from PubChem (CID 130370076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).