methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C19H16FNO4S2 — CID 71578450

IUPACmethyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIInChI=1S/C19H16FNO4S2/c1-24-17(22)7-4-10-21-18(23)16(27-19(21)26)11-12-8-9-15(25-12)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11H,4,7,10H2,1H3/b16-11-
InChIKeyQZWLYINKSLNQJR-WJDWOHSUSA-N
MW405.47 g/mol
LogP4.24
Rot. Bonds6

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

methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 71578450) has the molecular formula C19H16FNO4S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID71578450
Molecular FormulaC19H16FNO4S2
Molecular Weight405.47 g/mol
Exact Mass405.05
IUPAC Namemethyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
InChIInChI=1S/C19H16FNO4S2/c1-24-17(22)7-4-10-21-18(23)16(27-19(21)26)11-12-8-9-15(25-12)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11H,4,7,10H2,1H3/b16-11-
InChIKeyQZWLYINKSLNQJR-WJDWOHSUSA-N
XLogP4.24
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 71578450) is methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is COC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S.
What is the InChIKey of methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is QZWLYINKSLNQJR-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16FNO4S2/c1-24-17(22)7-4-10-21-18(23)16(27-19(21)26)11-12-8-9-15(25-12)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11H,4,7,10H2,1H3/b16-11-.
What are the key properties of methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 405.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 71578450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).