(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C19H14BrNO6S2 — CID 40852622

IUPAC(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C19H14BrNO6S2/c20-11-3-1-10(2-4-11)14-7-5-12(27-14)9-15-17(24)21(19(28)29-15)13(18(25)26)6-8-16(22)23/h1-5,7,9,13H,6,8H2,(H,22,23)(H,25,26)/b15-9+
InChIKeyWMFXEKLTQGSVET-OQLLNIDSSA-N
MW496.36 g/mol
LogP4.23
Rot. Bonds7

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

(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 40852622) has the molecular formula C19H14BrNO6S2 and a molecular weight of 496.36 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID40852622
Molecular FormulaC19H14BrNO6S2
Molecular Weight496.36 g/mol
Exact Mass494.94
IUPAC Name(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C19H14BrNO6S2/c20-11-3-1-10(2-4-11)14-7-5-12(27-14)9-15-17(24)21(19(28)29-15)13(18(25)26)6-8-16(22)23/h1-5,7,9,13H,6,8H2,(H,22,23)(H,25,26)/b15-9+
InChIKeyWMFXEKLTQGSVET-OQLLNIDSSA-N
XLogP4.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

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
2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4762207
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093
2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid
CID 3129070
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6517221
(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-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40856361
4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
CID 72654961
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-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 92948000
(2R)-2-[(5E)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 40852622) is (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S.
What is the InChIKey of (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is WMFXEKLTQGSVET-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H14BrNO6S2/c20-11-3-1-10(2-4-11)14-7-5-12(27-14)9-15-17(24)21(19(28)29-15)13(18(25)26)6-8-16(22)23/h1-5,7,9,13H,6,8H2,(H,22,23)(H,25,26)/b15-9+.
What are the key properties of (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
(2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 496.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 40852622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).