3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12F3N3O3S2 — CID 122251042

About 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122251042) has the molecular formula C14H12F3N3O3S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 122251042
• Molecular Formula: C14H12F3N3O3S2
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.03
• IUPAC Name: 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CN1C(=O)CSC1=S)N1CC(Oc2ncccc2C(F)(F)F)C1
• InChI: InChI=1S/C14H12F3N3O3S2/c15-14(16,17)9-2-1-3-18-12(9)23-8-4-19(5-8)10(21)6-20-11(22)7-25-13(20)24/h1-3,8H,4-7H2
• InChIKey: UDQSLMZUAJIYBN-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122251042) is 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CN1C(=O)CSC1=S)N1CC(Oc2ncccc2C(F)(F)F)C1.

What is the InChIKey of 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UDQSLMZUAJIYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S2/c15-14(16,17)9-2-1-3-18-12(9)23-8-4-19(5-8)10(21)6-20-11(22)7-25-13(20)24/h1-3,8H,4-7H2.

What are the key properties of 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 391.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122251042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).