5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19F6NO3S2 — CID 163641528

About 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 163641528) has the molecular formula C22H19F6NO3S2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 163641528
• Molecular Formula: C22H19F6NO3S2
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.07
• IUPAC Name: 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(CC(C)C2SC(=S)NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H19F6NO3S2/c1-11(18-19(30)29-20(33)34-18)7-12-3-6-16(17(8-12)31-2)32-10-13-4-5-14(21(23,24)25)9-15(13)22(26,27)28/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,29,30,33)
• InChIKey: IERCTCJHUAZHMY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 163641528) is 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(CC(C)C2SC(=S)NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IERCTCJHUAZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO3S2/c1-11(18-19(30)29-20(33)34-18)7-12-3-6-16(17(8-12)31-2)32-10-13-4-5-14(21(23,24)25)9-15(13)22(26,27)28/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,29,30,33).

What are the key properties of 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 523.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 163641528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).