2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C15H14N2O3S — CID 61368276

IUPAC2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCOc1ccc(CS(=O)c2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-12-5-2-10(3-6-12)9-21(18)15-17-13-8-11(16)4-7-14(13)20-15/h2-8H,9,16H2,1H3
InChIKeyKJVAOAOGUFGQOM-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.73
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 61368276) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID61368276
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCOc1ccc(CS(=O)c2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-12-5-2-10(3-6-12)9-21(18)15-17-13-8-11(16)4-7-14(13)20-15/h2-8H,9,16H2,1H3
InChIKeyKJVAOAOGUFGQOM-UHFFFAOYSA-N
XLogP2.73
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.73
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

2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 65321598
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
CID 61486762
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390655

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 61368276) is 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is COc1ccc(CS(=O)c2nc3cc(N)ccc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is KJVAOAOGUFGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-19-12-5-2-10(3-6-12)9-21(18)15-17-13-8-11(16)4-7-14(13)20-15/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine has a molecular weight of 302.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61368276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).