ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

C28H28F3N3O3S2 — CID 59208834

About ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate (PubChem CID 59208834) has the molecular formula C28H28F3N3O3S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
• PubChem CID: 59208834
• Molecular Formula: C28H28F3N3O3S2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.15
• IUPAC Name: ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
• SMILES: CCOC(=O)CCC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1
• InChI: InChI=1S/C28H28F3N3O3S2/c1-2-37-25(35)11-10-24(38)34-14-12-18(13-15-34)27-33-23(17-39-27)26(36)32-22-9-4-3-8-21(22)19-6-5-7-20(16-19)28(29,30)31/h3-9,16-18H,2,10-15H2,1H3,(H,32,36)
• InChIKey: LYJRTOHOPGVSHK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?

The IUPAC name of ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate (CID 59208834) is ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.

What is the SMILES notation for ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?

The canonical SMILES for ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is CCOC(=O)CCC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1.

What is the InChIKey of ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?

The InChIKey is LYJRTOHOPGVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S2/c1-2-37-25(35)11-10-24(38)34-14-12-18(13-15-34)27-33-23(17-39-27)26(36)32-22-9-4-3-8-21(22)19-6-5-7-20(16-19)28(29,30)31/h3-9,16-18H,2,10-15H2,1H3,(H,32,36).

What are the key properties of ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?

ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate has a molecular weight of 575.68 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 59208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).