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

C21H18FNO4S2 — CID 24775079

IUPAC3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)SC2=S)C1
InChIInChI=1S/C21H18FNO4S2/c22-14-6-4-12(5-7-14)17-9-8-16(27-17)11-18-19(24)23(21(28)29-18)15-3-1-2-13(10-15)20(25)26/h4-9,11,13,15H,1-3,10H2,(H,25,26)/b18-11+
InChIKeyVXRLMNBADLAPQA-WOJGMQOQSA-N
MW431.51 g/mol
LogP4.93
Rot. Bonds4

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

3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 24775079) has the molecular formula C21H18FNO4S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID24775079
Molecular FormulaC21H18FNO4S2
Molecular Weight431.51 g/mol
Exact Mass431.07
IUPAC Name3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)SC2=S)C1
InChIInChI=1S/C21H18FNO4S2/c22-14-6-4-12(5-7-14)17-9-8-16(27-17)11-18-19(24)23(21(28)29-18)15-3-1-2-13(10-15)20(25)26/h4-9,11,13,15H,1-3,10H2,(H,25,26)/b18-11+
InChIKeyVXRLMNBADLAPQA-WOJGMQOQSA-N
XLogP4.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)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-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 24775079) is 3-[(5E)-5-[[5-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2C(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)SC2=S)C1.
What is the InChIKey of 3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VXRLMNBADLAPQA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18FNO4S2/c22-14-6-4-12(5-7-14)17-9-8-16(27-17)11-18-19(24)23(21(28)29-18)15-3-1-2-13(10-15)20(25)26/h4-9,11,13,15H,1-3,10H2,(H,25,26)/b18-11+.
What are the key properties of 3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24775079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).