6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one

C16H16N2O2S — CID 115426095

IUPAC6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)cc(CSc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C16H16N2O2S/c1-9-3-10(2)5-11(4-9)8-21-15-7-13-14(6-12(15)17)20-16(19)18-13/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyVGEKPOVXDJBCIS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.61
Rot. Bonds3

About 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one

6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115426095) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one
PubChem CID115426095
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)cc(CSc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C16H16N2O2S/c1-9-3-10(2)5-11(4-9)8-21-15-7-13-14(6-12(15)17)20-16(19)18-13/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyVGEKPOVXDJBCIS-UHFFFAOYSA-N
XLogP3.61
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one
CID 115426090
6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one
CID 102924626
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
6-amino-5-(4-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426028
6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one
CID 115426072
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426022
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 107581836
6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one
CID 115426082
6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
CID 113307371
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one (CID 115426095) is 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C)cc(CSc2cc3[nH]c(=O)oc3cc2N)c1.
What is the InChIKey of 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is VGEKPOVXDJBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-3-10(2)5-11(4-9)8-21-15-7-13-14(6-12(15)17)20-16(19)18-13/h3-7H,8,17H2,1-2H3,(H,18,19).
What are the key properties of 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 300.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).