2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione

C24H20F3N3O4S — CID 10696830

About 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione

2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 10696830) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

• Compound Name: 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione
• PubChem CID: 10696830
• Molecular Formula: C24H20F3N3O4S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione
• SMILES: C/C(=C\Cn1sc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
• InChI: InChI=1S/C24H20F3N3O4S/c1-14(10-11-30-22(31)29-23(32)35-30)17-4-3-5-19(12-17)33-13-20-15(2)34-21(28-20)16-6-8-18(9-7-16)24(25,26)27/h3-10,12H,11,13H2,1-2H3,(H,29,31,32)/b14-10+
• InChIKey: RRVRHCAQOOJKLM-GXDHUFHOSA-N
• XLogP: 5.26
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione?

The IUPAC name of 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione (CID 10696830) is 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione.

What is the SMILES notation for 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione?

The canonical SMILES for 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione is C/C(=C\Cn1sc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1.

What is the InChIKey of 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione?

The InChIKey is RRVRHCAQOOJKLM-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-14(10-11-30-22(31)29-23(32)35-30)17-4-3-5-19(12-17)33-13-20-15(2)34-21(28-20)16-6-8-18(9-7-16)24(25,26)27/h3-10,12H,11,13H2,1-2H3,(H,29,31,32)/b14-10+.

What are the key properties of 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione?

2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 503.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 10696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).