6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C29H31F3N2O5S2 — CID 58643756

About 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58643756) has the molecular formula C29H31F3N2O5S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58643756
• Molecular Formula: C29H31F3N2O5S2
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.16
• IUPAC Name: 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCCN2CCOCC2)SC1=S
• InChI: InChI=1S/C29H31F3N2O5S2/c30-29(31,32)23-6-4-5-20(18-23)21-8-9-24(39-16-13-33-11-14-38-15-12-33)22(17-21)19-25-27(37)34(28(40)41-25)10-3-1-2-7-26(35)36/h4-6,8-9,17-19H,1-3,7,10-16H2,(H,35,36)/b25-19-
• InChIKey: NQMUYTGQQFSOFX-PLRJNAJWSA-N
• XLogP: 5.93
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58643756) is 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCCN2CCOCC2)SC1=S.

What is the InChIKey of 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is NQMUYTGQQFSOFX-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H31F3N2O5S2/c30-29(31,32)23-6-4-5-20(18-23)21-8-9-24(39-16-13-33-11-14-38-15-12-33)22(17-21)19-25-27(37)34(28(40)41-25)10-3-1-2-7-26(35)36/h4-6,8-9,17-19H,1-3,7,10-16H2,(H,35,36)/b25-19-.

What are the key properties of 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 608.70 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58643756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).