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

C17H11FNO4S2- — CID 7463949

IUPAC(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S
InChIInChI=1S/C17H12FNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/p-1/b14-8-/t9-/m0/s1
InChIKeyVFWZCEBSMLJBQZ-JNNKLVPLSA-M
MW376.41 g/mol
LogP2.43
Rot. Bonds4

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

(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7463949) has the molecular formula C17H11FNO4S2- and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID7463949
Molecular FormulaC17H11FNO4S2-
Molecular Weight376.41 g/mol
Exact Mass376.01
IUPAC Name(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S
InChIInChI=1S/C17H12FNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/p-1/b14-8-/t9-/m0/s1
InChIKeyVFWZCEBSMLJBQZ-JNNKLVPLSA-M
XLogP2.43
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.43
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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Related Compounds

(2R)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 51984268
(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7710975
2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 23474877
(2S)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40856361
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254
2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 162394725
(5E)-5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878640
(2R)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7657162
(2R)-2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 51565222
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 23474952
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 7463949) is (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is VFWZCEBSMLJBQZ-JNNKLVPLSA-M. The full InChI is InChI=1S/C17H12FNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/p-1/b14-8-/t9-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 376.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).