6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C21H21NO4S2 — CID 17015162

IUPAC6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCc1cccc(-c2ccc(/C=C3\C(=O)SC(=S)N3CCCCCC(=O)O)o2)c1
InChIInChI=1S/C21H21NO4S2/c1-14-6-5-7-15(12-14)18-10-9-16(26-18)13-17-20(25)28-21(27)22(17)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b17-13+
InChIKeyHWACEYBJUGVJNL-GHRIWEEISA-N
MW415.54 g/mol
LogP5.10
Rot. Bonds8

About 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 17015162) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID17015162
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCc1cccc(-c2ccc(/C=C3\C(=O)SC(=S)N3CCCCCC(=O)O)o2)c1
InChIInChI=1S/C21H21NO4S2/c1-14-6-5-7-15(12-14)18-10-9-16(26-18)13-17-20(25)28-21(27)22(17)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b17-13+
InChIKeyHWACEYBJUGVJNL-GHRIWEEISA-N
XLogP5.10
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 17015162) is 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1cccc(-c2ccc(/C=C3\C(=O)SC(=S)N3CCCCCC(=O)O)o2)c1.
What is the InChIKey of 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is HWACEYBJUGVJNL-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-14-6-5-7-15(12-14)18-10-9-16(26-18)13-17-20(25)28-21(27)22(17)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b17-13+.
What are the key properties of 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 415.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 17015162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).