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

C20H16F3NO4S — CID 58005418

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

5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58005418) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58005418
• Molecular Formula: C20H16F3NO4S
• Molecular Weight: 423.41 g/mol
• Exact Mass: 423.08
• IUPAC Name: 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
• InChI: InChI=1S/C20H16F3NO4S/c1-10-8-11(20(21,22)23)2-5-15(10)28-12-3-4-13-14(6-7-27-16(13)9-12)17-18(25)24-19(26)29-17/h2-5,8-9,14,17H,6-7H2,1H3,(H,24,25,26)/t14-,17?/m1/s1
• InChIKey: SGHUCSVYRLZAQT-XPCCGILXSA-N
• XLogP: 5.02
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.41
LogP ≤ 5	5.02
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-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 58005418) is 5-[(4R)-7-[2-methyl-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-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.

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

The InChIKey is SGHUCSVYRLZAQT-XPCCGILXSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-10-8-11(20(21,22)23)2-5-15(10)28-12-3-4-13-14(6-7-27-16(13)9-12)17-18(25)24-19(26)29-17/h2-5,8-9,14,17H,6-7H2,1H3,(H,24,25,26)/t14-,17?/m1/s1.

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

5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.41 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58005418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).