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

C22H21NO4S3 — CID 87468253

IUPAC3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(C=C3SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1
InChIInChI=1S/C22H21NO4S3/c1-29-17-8-5-13(6-9-17)18-10-7-16(27-18)12-19-20(24)23(22(28)30-19)15-4-2-3-14(11-15)21(25)26/h5-10,12,14-15H,2-4,11H2,1H3,(H,25,26)
InChIKeyNUDNKUPOZUCMNR-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.51
Rot. Bonds5

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

3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 87468253) has the molecular formula C22H21NO4S3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID87468253
Molecular FormulaC22H21NO4S3
Molecular Weight459.61 g/mol
Exact Mass459.06
IUPAC Name3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(C=C3SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1
InChIInChI=1S/C22H21NO4S3/c1-29-17-8-5-13(6-9-17)18-10-7-16(27-18)12-19-20(24)23(22(28)30-19)15-4-2-3-14(11-15)21(25)26/h5-10,12,14-15H,2-4,11H2,1H3,(H,25,26)
InChIKeyNUDNKUPOZUCMNR-UHFFFAOYSA-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 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 87468253) is 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is CSc1ccc(-c2ccc(C=C3SC(=S)N(C4CCCC(C(=O)O)C4)C3=O)o2)cc1.
What is the InChIKey of 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NUDNKUPOZUCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S3/c1-29-17-8-5-13(6-9-17)18-10-7-16(27-18)12-19-20(24)23(22(28)30-19)15-4-2-3-14(11-15)21(25)26/h5-10,12,14-15H,2-4,11H2,1H3,(H,25,26).
What are the key properties of 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[5-[[5-(4-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 3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87468253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).