(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C18H11F3N2O3S — CID 2374368

IUPAC(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nc3ccccc3o2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)10-4-3-5-11(8-10)23-15(24)9-14(16(23)25)27-17-22-12-6-1-2-7-13(12)26-17/h1-8,14H,9H2/t14-/m0/s1
InChIKeyCZKINRPZXWCRSS-AWEZNQCLSA-N
MW392.36 g/mol
LogP4.27
Rot. Bonds3

About (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 2374368) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID2374368
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nc3ccccc3o2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)10-4-3-5-11(8-10)23-15(24)9-14(16(23)25)27-17-22-12-6-1-2-7-13(12)26-17/h1-8,14H,9H2/t14-/m0/s1
InChIKeyCZKINRPZXWCRSS-AWEZNQCLSA-N
XLogP4.27
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 2374368) is (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@H](Sc2nc3ccccc3o2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is CZKINRPZXWCRSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c19-18(20,21)10-4-3-5-11(8-10)23-15(24)9-14(16(23)25)27-17-22-12-6-1-2-7-13(12)26-17/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 392.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2374368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).