4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C21H10ClF3N2O4S2 — CID 508124

About 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 508124) has the molecular formula C21H10ClF3N2O4S2 and a molecular weight of 510.90 g/mol. Its IUPAC name is 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 508124
• Molecular Formula: C21H10ClF3N2O4S2
• Molecular Weight: 510.90 g/mol
• Exact Mass: 509.97
• IUPAC Name: 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ncc(C(F)(F)F)cc4Cl)o3)SC2=S)cc1
• InChI: InChI=1S/C21H10ClF3N2O4S2/c22-14-7-11(21(23,24)25)9-26-17(14)15-6-5-13(31-15)8-16-18(28)27(20(32)33-16)12-3-1-10(2-4-12)19(29)30/h1-9H,(H,29,30)
• InChIKey: YQNBKPVAOYRVOQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
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 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 508124) is 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ncc(C(F)(F)F)cc4Cl)o3)SC2=S)cc1.

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

The InChIKey is YQNBKPVAOYRVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF3N2O4S2/c22-14-7-11(21(23,24)25)9-26-17(14)15-6-5-13(31-15)8-16-18(28)27(20(32)33-16)12-3-1-10(2-4-12)19(29)30/h1-9H,(H,29,30).

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

4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 510.90 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 508124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).