(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C19H16NO4S2- — CID 7710975

IUPAC(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-3-14(18(22)23)20-17(21)16(26-19(20)25)10-13-8-9-15(24-13)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3,(H,22,23)/p-1/b16-10+/t14-/m1/s1
InChIKeyPMYJYKNSGDLDRZ-DWKHYPNZSA-M
MW386.47 g/mol
LogP2.98
Rot. Bonds5

About (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 7710975) has the molecular formula C19H16NO4S2- and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID7710975
Molecular FormulaC19H16NO4S2-
Molecular Weight386.47 g/mol
Exact Mass386.05
IUPAC Name(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-3-14(18(22)23)20-17(21)16(26-19(20)25)10-13-8-9-15(24-13)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3,(H,22,23)/p-1/b16-10+/t14-/m1/s1
InChIKeyPMYJYKNSGDLDRZ-DWKHYPNZSA-M
XLogP2.98
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.98
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-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41417510
(2S)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7463949
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
2-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6509437
(2S)-2-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2033326
(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
(5E)-5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878640
(2S)-2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 92948000
(2R)-2-[(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 41417462
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 23474877
2-[(5Z)-5-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 23474924

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 7710975) is (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3)o2)SC1=S.
What is the InChIKey of (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is PMYJYKNSGDLDRZ-DWKHYPNZSA-M. The full InChI is InChI=1S/C19H17NO4S2/c1-3-14(18(22)23)20-17(21)16(26-19(20)25)10-13-8-9-15(24-13)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3,(H,22,23)/p-1/b16-10+/t14-/m1/s1.
What are the key properties of (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 386.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 7710975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).