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

C21H11F3N2O4S2 — CID 22211062

IUPAC4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(F)(F)F)cn4)o3)SC2=S)cc1
InChIInChI=1S/C21H11F3N2O4S2/c22-21(23,24)12-3-7-15(25-10-12)16-8-6-14(30-16)9-17-18(27)26(20(31)32-17)13-4-1-11(2-5-13)19(28)29/h1-10H,(H,28,29)/b17-9+
InChIKeyUYLSQBCBBYDVAE-RQZCQDPDSA-N
MW476.46 g/mol
LogP5.46
Rot. Bonds4

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

4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 22211062) has the molecular formula C21H11F3N2O4S2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID22211062
Molecular FormulaC21H11F3N2O4S2
Molecular Weight476.46 g/mol
Exact Mass476.01
IUPAC Name4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(F)(F)F)cn4)o3)SC2=S)cc1
InChIInChI=1S/C21H11F3N2O4S2/c22-21(23,24)12-3-7-15(25-10-12)16-8-6-14(30-16)9-17-18(27)26(20(31)32-17)13-4-1-11(2-5-13)19(28)29/h1-10H,(H,28,29)/b17-9+
InChIKeyUYLSQBCBBYDVAE-RQZCQDPDSA-N
XLogP5.46
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid (CID 22211062) is 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(F)(F)F)cn4)o3)SC2=S)cc1.
What is the InChIKey of 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is UYLSQBCBBYDVAE-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H11F3N2O4S2/c22-21(23,24)12-3-7-15(25-10-12)16-8-6-14(30-16)9-17-18(27)26(20(31)32-17)13-4-1-11(2-5-13)19(28)29/h1-10H,(H,28,29)/b17-9+.
What are the key properties of 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 476.46 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 22211062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).