3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one

C15H13FN2O2S — CID 79131198

IUPAC3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESNc1ccc(SCCn2c(=O)oc3ccccc32)cc1F
InChIInChI=1S/C15H13FN2O2S/c16-11-9-10(5-6-12(11)17)21-8-7-18-13-3-1-2-4-14(13)20-15(18)19/h1-6,9H,7-8,17H2
InChIKeyYNERULKTGAHZGP-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.11
Rot. Bonds4

About 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one

3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one (PubChem CID 79131198) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one
PubChem CID79131198
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESNc1ccc(SCCn2c(=O)oc3ccccc32)cc1F
InChIInChI=1S/C15H13FN2O2S/c16-11-9-10(5-6-12(11)17)21-8-7-18-13-3-1-2-4-14(13)20-15(18)19/h1-6,9H,7-8,17H2
InChIKeyYNERULKTGAHZGP-UHFFFAOYSA-N
XLogP3.11
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.11
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-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33276220
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
CID 66114976
3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 46573091
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
CID 43365775
3-[2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33295585
3-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33272115
3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 63316065
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 46573150

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one (CID 79131198) is 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one is Nc1ccc(SCCn2c(=O)oc3ccccc32)cc1F.
What is the InChIKey of 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one?
The InChIKey is YNERULKTGAHZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-11-9-10(5-6-12(11)17)21-8-7-18-13-3-1-2-4-14(13)20-15(18)19/h1-6,9H,7-8,17H2.
What are the key properties of 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one?
3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one has a molecular weight of 304.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 79131198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).