2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine

C16H16N2O2S — CID 62160541

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
SMILESCOc1ccc(C)cc1CSc1nc2ccc(N)cc2o1
InChIInChI=1S/C16H16N2O2S/c1-10-3-6-14(19-2)11(7-10)9-21-16-18-13-5-4-12(17)8-15(13)20-16/h3-8H,9,17H2,1-2H3
InChIKeyZILXWZCWUYGFPK-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.02
Rot. Bonds4

About 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine (PubChem CID 62160541) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
PubChem CID62160541
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
SMILESCOc1ccc(C)cc1CSc1nc2ccc(N)cc2o1
InChIInChI=1S/C16H16N2O2S/c1-10-3-6-14(19-2)11(7-10)9-21-16-18-13-5-4-12(17)8-15(13)20-16/h3-8H,9,17H2,1-2H3
InChIKeyZILXWZCWUYGFPK-UHFFFAOYSA-N
XLogP4.02
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
CID 43305207
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine (CID 62160541) is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine is COc1ccc(C)cc1CSc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
The InChIKey is ZILXWZCWUYGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-3-6-14(19-2)11(7-10)9-21-16-18-13-5-4-12(17)8-15(13)20-16/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine?
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine has a molecular weight of 300.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 62160541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).