5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one

C28H23ClF3N3O5S — CID 134450869

About 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 134450869) has the molecular formula C28H23ClF3N3O5S and a molecular weight of 606.02 g/mol. Its IUPAC name is 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 134450869
• Molecular Formula: C28H23ClF3N3O5S
• Molecular Weight: 606.02 g/mol
• Exact Mass: 605.10
• IUPAC Name: 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCc3n[nH]c(=O)o3)Oc3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc32)c1
• InChI: InChI=1S/C28H23ClF3N3O5S/c1-17-4-2-5-20(14-17)41(37,38)35-16-19(10-13-26-33-34-27(36)40-26)39-25-12-9-18(15-24(25)35)8-11-21-22(28(30,31)32)6-3-7-23(21)29/h2-9,11-12,14-15,19H,10,13,16H2,1H3,(H,34,36)/b11-8+/t19-/m0/s1
• InChIKey: PNOXRENMBWFEBR-BLRBJFNZSA-N
• XLogP: 6.10
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one (CID 134450869) is 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one is Cc1cccc(S(=O)(=O)N2C[C@H](CCc3n[nH]c(=O)o3)Oc3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc32)c1.

What is the InChIKey of 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is PNOXRENMBWFEBR-BLRBJFNZSA-N. The full InChI is InChI=1S/C28H23ClF3N3O5S/c1-17-4-2-5-20(14-17)41(37,38)35-16-19(10-13-26-33-34-27(36)40-26)39-25-12-9-18(15-24(25)35)8-11-21-22(28(30,31)32)6-3-7-23(21)29/h2-9,11-12,14-15,19H,10,13,16H2,1H3,(H,34,36)/b11-8+/t19-/m0/s1.

What are the key properties of 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?

5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 606.02 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134450869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).