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

C21H21NO5S3 — CID 58644238

IUPAC6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCS(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)o2)c1
InChIInChI=1S/C21H21NO5S3/c1-30(26)16-7-5-6-14(12-16)17-10-9-15(27-17)13-18-20(25)22(21(28)29-18)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b18-13-
InChIKeySMKSZUVGFLOAJW-AQTBWJFISA-N
MW463.60 g/mol
LogP4.53
Rot. Bonds9

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

6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58644238) has the molecular formula C21H21NO5S3 and a molecular weight of 463.60 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID58644238
Molecular FormulaC21H21NO5S3
Molecular Weight463.60 g/mol
Exact Mass463.06
IUPAC Name6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCS(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)o2)c1
InChIInChI=1S/C21H21NO5S3/c1-30(26)16-7-5-6-14(12-16)17-10-9-15(27-17)13-18-20(25)22(21(28)29-18)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b18-13-
InChIKeySMKSZUVGFLOAJW-AQTBWJFISA-N
XLogP4.53
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
6-[(5Z)-4-oxo-5-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474793
4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 72654800
6-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11432094
4-[5-[[5-(3-hydroxy-4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654450
6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644667
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
6-[(4E)-4-[[5-(3-methylphenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 17015162

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58644238) is 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CS(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)o2)c1.
What is the InChIKey of 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is SMKSZUVGFLOAJW-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21NO5S3/c1-30(26)16-7-5-6-14(12-16)17-10-9-15(27-17)13-18-20(25)22(21(28)29-18)11-4-2-3-8-19(23)24/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,24)/b18-13-.
What are the key properties of 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 463.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58644238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).