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

C21H18F3NO5S — CID 11568676

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

5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11568676) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11568676
• Molecular Formula: C21H18F3NO5S
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.09
• IUPAC Name: 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(O)c1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
• InChI: InChI=1S/C21H18F3NO5S/c1-10(26)15-8-11(21(22,23)24)2-5-16(15)30-12-3-4-13-14(6-7-29-17(13)9-12)18-19(27)25-20(28)31-18/h2-5,8-10,14,18,26H,6-7H2,1H3,(H,25,27,28)/t10?,14-,18?/m1/s1
• InChIKey: RUMFTNHMCIAJSQ-MJFHRTCQSA-N
• XLogP: 4.77
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 11568676) is 5-[(4R)-7-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is CC(O)c1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.

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

The InChIKey is RUMFTNHMCIAJSQ-MJFHRTCQSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-10(26)15-8-11(21(22,23)24)2-5-16(15)30-12-3-4-13-14(6-7-29-17(13)9-12)18-19(27)25-20(28)31-18/h2-5,8-10,14,18,26H,6-7H2,1H3,(H,25,27,28)/t10?,14-,18?/m1/s1.

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

5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11568676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).