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

C22H21NO4S3 — CID 24775361

IUPAC4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(-c2ccc(/C=C3/SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)c1
InChIInChI=1S/C22H21NO4S3/c1-29-17-4-2-3-14(11-17)18-10-9-16(27-18)12-19-20(24)23(22(28)30-19)15-7-5-13(6-8-15)21(25)26/h2-4,9-13,15H,5-8H2,1H3,(H,25,26)/b19-12+
InChIKeyHWYRRTDPAPKSEK-XDHOZWIPSA-N
MW459.61 g/mol
LogP5.51
Rot. Bonds5

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

4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 24775361) has the molecular formula C22H21NO4S3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID24775361
Molecular FormulaC22H21NO4S3
Molecular Weight459.61 g/mol
Exact Mass459.06
IUPAC Name4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(-c2ccc(/C=C3/SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)c1
InChIInChI=1S/C22H21NO4S3/c1-29-17-4-2-3-14(11-17)18-10-9-16(27-18)12-19-20(24)23(22(28)30-19)15-7-5-13(6-8-15)21(25)26/h2-4,9-13,15H,5-8H2,1H3,(H,25,26)/b19-12+
InChIKeyHWYRRTDPAPKSEK-XDHOZWIPSA-N
XLogP5.51
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.51
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)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 24775361) is 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is CSc1cccc(-c2ccc(/C=C3/SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)c1.
What is the InChIKey of 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HWYRRTDPAPKSEK-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO4S3/c1-29-17-4-2-3-14(11-17)18-10-9-16(27-18)12-19-20(24)23(22(28)30-19)15-7-5-13(6-8-15)21(25)26/h2-4,9-13,15H,5-8H2,1H3,(H,25,26)/b19-12+.
What are the key properties of 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[[5-(3-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24775361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).