3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

C22H20FNO5S2 — CID 24774814

IUPAC3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1F
InChIInChI=1S/C22H20FNO5S2/c1-28-18-7-5-12(10-16(18)23)17-8-6-15(29-17)11-19-20(25)24(22(30)31-19)14-4-2-3-13(9-14)21(26)27/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,26,27)/b19-11+
InChIKeyPARDFJSSETXCBQ-YBFXNURJSA-N
MW461.54 g/mol
LogP4.94
Rot. Bonds5

About 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 24774814) has the molecular formula C22H20FNO5S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID24774814
Molecular FormulaC22H20FNO5S2
Molecular Weight461.54 g/mol
Exact Mass461.08
IUPAC Name3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1F
InChIInChI=1S/C22H20FNO5S2/c1-28-18-7-5-12(10-16(18)23)17-8-6-15(29-17)11-19-20(25)24(22(30)31-19)14-4-2-3-13(9-14)21(26)27/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,26,27)/b19-11+
InChIKeyPARDFJSSETXCBQ-YBFXNURJSA-N
XLogP4.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.94
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 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 24774814) is 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1F.
What is the InChIKey of 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PARDFJSSETXCBQ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20FNO5S2/c1-28-18-7-5-12(10-16(18)23)17-8-6-15(29-17)11-19-20(25)24(22(30)31-19)14-4-2-3-13(9-14)21(26)27/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,26,27)/b19-11+.
What are the key properties of 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24774814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).