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

C27H19F6NO5S3 — CID 72981992

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

4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 72981992) has the molecular formula C27H19F6NO5S3 and a molecular weight of 647.64 g/mol. Its IUPAC name is 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 72981992
• Molecular Formula: C27H19F6NO5S3
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.03
• IUPAC Name: 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCCCN1C(=O)C(=Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
• InChI: InChI=1S/C27H19F6NO5S3/c1-38-21-10-14(24(36)37)3-4-20(21)39-6-2-5-34-23(35)22(42-25(34)40)12-19-9-16(13-41-19)15-7-17(26(28,29)30)11-18(8-15)27(31,32)33/h3-4,7-13H,2,5-6H2,1H3,(H,36,37)
• InChIKey: VKOCRZLMTQANPF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	7.83
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 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 72981992) is 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCN1C(=O)C(=Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S.

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

The InChIKey is VKOCRZLMTQANPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO5S3/c1-38-21-10-14(24(36)37)3-4-20(21)39-6-2-5-34-23(35)22(42-25(34)40)12-19-9-16(13-41-19)15-7-17(26(28,29)30)11-18(8-15)27(31,32)33/h3-4,7-13H,2,5-6H2,1H3,(H,36,37).

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

4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 647.64 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 72981992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).