N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide

C22H14F3N3O3S2 — CID 4762448

About N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide

N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 4762448) has the molecular formula C22H14F3N3O3S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
• PubChem CID: 4762448
• Molecular Formula: C22H14F3N3O3S2
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.04
• IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C=C3SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)no1
• InChI: InChI=1S/C22H14F3N3O3S2/c1-12-9-18(27-31-12)26-19(29)14-7-5-13(6-8-14)10-17-20(30)28(21(32)33-17)16-4-2-3-15(11-16)22(23,24)25/h2-11H,1H3,(H,26,27,29)
• InChIKey: RNFRMEHQRBOAOH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 4762448) is N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide.

What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide is Cc1cc(NC(=O)c2ccc(C=C3SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)no1.

What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The InChIKey is RNFRMEHQRBOAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3S2/c1-12-9-18(27-31-12)26-19(29)14-7-5-13(6-8-14)10-17-20(30)28(21(32)33-17)16-4-2-3-15(11-16)22(23,24)25/h2-11H,1H3,(H,26,27,29).

What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?

N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 489.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 4762448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).