3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid

C24H20F6N2O4S2 — CID 58643234

About 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid

3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid (PubChem CID 58643234) has the molecular formula C24H20F6N2O4S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 58643234
• Molecular Formula: C24H20F6N2O4S2
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.08
• IUPAC Name: 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCC(N2C(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)SC2=S)CC1
• InChI: InChI=1S/C24H20F6N2O4S2/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)18-2-1-17(36-18)12-19-21(35)32(22(37)38-19)16-3-6-31(7-4-16)8-5-20(33)34/h1-2,9-12,16H,3-8H2,(H,33,34)/b19-12-
• InChIKey: MLVVHGXNLLEKKV-UNOMPAQXSA-N
• XLogP: 6.12
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	6.12
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 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid (CID 58643234) is 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(N2C(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)SC2=S)CC1.

What is the InChIKey of 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid?

The InChIKey is MLVVHGXNLLEKKV-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H20F6N2O4S2/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)18-2-1-17(36-18)12-19-21(35)32(22(37)38-19)16-3-6-31(7-4-16)8-5-20(33)34/h1-2,9-12,16H,3-8H2,(H,33,34)/b19-12-.

What are the key properties of 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid?

3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid has a molecular weight of 578.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 58643234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).