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

C15H13FN2OS — CID 105374675

IUPAC2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc(F)cc1CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13FN2OS/c1-9-2-3-11(16)6-10(9)8-20-15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,8,17H2,1H3
InChIKeyJWQZZZLWBVRIQL-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.15
Rot. Bonds3

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

2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 105374675) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID105374675
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc(F)cc1CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13FN2OS/c1-9-2-3-11(16)6-10(9)8-20-15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,8,17H2,1H3
InChIKeyJWQZZZLWBVRIQL-UHFFFAOYSA-N
XLogP4.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 79708840
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 106269745
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971254
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (CID 105374675) is 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is Cc1ccc(F)cc1CSc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is JWQZZZLWBVRIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-9-2-3-11(16)6-10(9)8-20-15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 288.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 105374675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).