5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

C21H18F3NO4S — CID 11697842

About 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11697842) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11697842
• Molecular Formula: C21H18F3NO4S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.09
• IUPAC Name: 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
• InChI: InChI=1S/C21H18F3NO4S/c1-2-11-9-12(21(22,23)24)3-6-16(11)29-13-4-5-14-15(7-8-28-17(14)10-13)18-19(26)25-20(27)30-18/h3-6,9-10,15,18H,2,7-8H2,1H3,(H,25,26,27)/t15-,18?/m1/s1
• InChIKey: BVSPOZANNMQJTR-NNJIEVJOSA-N
• XLogP: 5.28
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 11697842) is 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is CCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.

What is the InChIKey of 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BVSPOZANNMQJTR-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-2-11-9-12(21(22,23)24)3-6-16(11)29-13-4-5-14-15(7-8-28-17(14)10-13)18-19(26)25-20(27)30-18/h3-6,9-10,15,18H,2,7-8H2,1H3,(H,25,26,27)/t15-,18?/m1/s1.

What are the key properties of 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11697842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).