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

C21H19NO5S2 — CID 87469646

IUPAC3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)C(=Cc3ccc(-c4ccccc4O)o3)SC2=S)C1
InChIInChI=1S/C21H19NO5S2/c23-16-7-2-1-6-15(16)17-9-8-14(27-17)11-18-19(24)22(21(28)29-18)13-5-3-4-12(10-13)20(25)26/h1-2,6-9,11-13,23H,3-5,10H2,(H,25,26)
InChIKeyPURQXWKFXXWYES-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.50
Rot. Bonds4

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

3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 87469646) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID87469646
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Name3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)C(=Cc3ccc(-c4ccccc4O)o3)SC2=S)C1
InChIInChI=1S/C21H19NO5S2/c23-16-7-2-1-6-15(16)17-9-8-14(27-17)11-18-19(24)22(21(28)29-18)13-5-3-4-12(10-13)20(25)26/h1-2,6-9,11-13,23H,3-5,10H2,(H,25,26)
InChIKeyPURQXWKFXXWYES-UHFFFAOYSA-N
XLogP4.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
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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Related Compounds

3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 87468253
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
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
3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 126333226
3-ethyl-5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114410
4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 24775363
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75809818
4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 91424324
2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2915204
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6036943
5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73462903

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 87469646) is 3-[5-[[5-(2-hydroxyphenyl)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-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[[5-(2-hydroxyphenyl)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(=Cc3ccc(-c4ccccc4O)o3)SC2=S)C1.
What is the InChIKey of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PURQXWKFXXWYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c23-16-7-2-1-6-15(16)17-9-8-14(27-17)11-18-19(24)22(21(28)29-18)13-5-3-4-12(10-13)20(25)26/h1-2,6-9,11-13,23H,3-5,10H2,(H,25,26).
What are the key properties of 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).