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

C20H18FNO4S2 — CID 23474880

IUPAC6-[(5Z)-5-[[5-(4-fluorophenyl)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)cc3)o2)SC1=S
InChIInChI=1S/C20H18FNO4S2/c21-14-7-5-13(6-8-14)16-10-9-15(26-16)12-17-19(25)22(20(27)28-17)11-3-1-2-4-18(23)24/h5-10,12H,1-4,11H2,(H,23,24)/b17-12-
InChIKeyBFYPFLVPKAUKKP-ATVHPVEESA-N
MW419.50 g/mol
LogP4.93
Rot. Bonds8

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

6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 23474880) has the molecular formula C20H18FNO4S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID23474880
Molecular FormulaC20H18FNO4S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Name6-[(5Z)-5-[[5-(4-fluorophenyl)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)cc3)o2)SC1=S
InChIInChI=1S/C20H18FNO4S2/c21-14-7-5-13(6-8-14)16-10-9-15(26-16)12-17-19(25)22(20(27)28-17)11-3-1-2-4-18(23)24/h5-10,12H,1-4,11H2,(H,23,24)/b17-12-
InChIKeyBFYPFLVPKAUKKP-ATVHPVEESA-N
XLogP4.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 23474880) is 6-[(5Z)-5-[[5-(4-fluorophenyl)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-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[5-(4-fluorophenyl)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)cc3)o2)SC1=S.
What is the InChIKey of 6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is BFYPFLVPKAUKKP-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18FNO4S2/c21-14-7-5-13(6-8-14)16-10-9-15(26-16)12-17-19(25)22(20(27)28-17)11-3-1-2-4-18(23)24/h5-10,12H,1-4,11H2,(H,23,24)/b17-12-.
What are the key properties of 6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 419.50 g/mol, XLogP of 4.93, 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-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 23474880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).