4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid

C25H17ClF3NO4S3 — CID 58644345

About 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid

4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (PubChem CID 58644345) has the molecular formula C25H17ClF3NO4S3 and a molecular weight of 584.06 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• PubChem CID: 58644345
• Molecular Formula: C25H17ClF3NO4S3
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.00
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)ccc4Cl)cs3)SC2=S)cc1
• InChI: InChI=1S/C25H17ClF3NO4S3/c26-20-7-4-16(25(27,28)29)11-19(20)15-10-18(36-13-15)12-21-22(31)30(24(35)37-21)8-1-9-34-17-5-2-14(3-6-17)23(32)33/h2-7,10-13H,1,8-9H2,(H,32,33)/b21-12-
• InChIKey: YMBWKVFJUIVIPG-MTJSOVHGSA-N
• XLogP: 7.46
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	7.46
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': '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 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (CID 58644345) is 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)ccc4Cl)cs3)SC2=S)cc1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The InChIKey is YMBWKVFJUIVIPG-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H17ClF3NO4S3/c26-20-7-4-16(25(27,28)29)11-19(20)15-10-18(36-13-15)12-21-22(31)30(24(35)37-21)8-1-9-34-17-5-2-14(3-6-17)23(32)33/h2-7,10-13H,1,8-9H2,(H,32,33)/b21-12-.

What are the key properties of 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid has a molecular weight of 584.06 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is sourced from PubChem (CID 58644345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).