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

C20H17F2NO4S2 — CID 58644667

IUPAC6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3F)o2)SC1=S
InChIInChI=1S/C20H17F2NO4S2/c21-12-5-7-14(15(22)10-12)16-8-6-13(27-16)11-17-19(26)23(20(28)29-17)9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)/b17-11-
InChIKeyLBOFHYGTGLMLMN-BOPFTXTBSA-N
MW437.49 g/mol
LogP5.07
Rot. Bonds8

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

6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58644667) has the molecular formula C20H17F2NO4S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID58644667
Molecular FormulaC20H17F2NO4S2
Molecular Weight437.49 g/mol
Exact Mass437.06
IUPAC Name6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3F)o2)SC1=S
InChIInChI=1S/C20H17F2NO4S2/c21-12-5-7-14(15(22)10-12)16-8-6-13(27-16)11-17-19(26)23(20(28)29-17)9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)/b17-11-
InChIKeyLBOFHYGTGLMLMN-BOPFTXTBSA-N
XLogP5.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[(5Z)-5-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644118
6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875
6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644696
6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11431750
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 72655267
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 171131367
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-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644238
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

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58644667) is 6-[(5Z)-5-[[5-(2,4-difluorophenyl)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-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3F)o2)SC1=S.
What is the InChIKey of 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is LBOFHYGTGLMLMN-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17F2NO4S2/c21-12-5-7-14(15(22)10-12)16-8-6-13(27-16)11-17-19(26)23(20(28)29-17)9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)/b17-11-.
What are the key properties of 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 437.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).