2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C19H14N2O8S2 — CID 18775513

IUPAC2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCc1ccc(-c2ccc(/C=C3/SC(=S)N(C(CC(=O)O)C(=O)O)C3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O8S2/c1-9-2-3-10(6-12(9)21(27)28)14-5-4-11(29-14)7-15-17(24)20(19(30)31-15)13(18(25)26)8-16(22)23/h2-7,13H,8H2,1H3,(H,22,23)(H,25,26)/b15-7+
InChIKeyVGHNWSDUVHFRBQ-VIZOYTHASA-N
MW462.46 g/mol
LogP3.29
Rot. Bonds7

About 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 18775513) has the molecular formula C19H14N2O8S2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID18775513
Molecular FormulaC19H14N2O8S2
Molecular Weight462.46 g/mol
Exact Mass462.02
IUPAC Name2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCc1ccc(-c2ccc(/C=C3/SC(=S)N(C(CC(=O)O)C(=O)O)C3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O8S2/c1-9-2-3-10(6-12(9)21(27)28)14-5-4-11(29-14)7-15-17(24)20(19(30)31-15)13(18(25)26)8-16(22)23/h2-7,13H,8H2,1H3,(H,22,23)(H,25,26)/b15-7+
InChIKeyVGHNWSDUVHFRBQ-VIZOYTHASA-N
XLogP3.29
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 92519633
2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 6196625
3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326136
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
2-[(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262924
2-[(5E)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262922
(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
2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid
CID 3129070
(5Z)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354374
2-[(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774199

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 18775513) is 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is Cc1ccc(-c2ccc(/C=C3/SC(=S)N(C(CC(=O)O)C(=O)O)C3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is VGHNWSDUVHFRBQ-VIZOYTHASA-N. The full InChI is InChI=1S/C19H14N2O8S2/c1-9-2-3-10(6-12(9)21(27)28)14-5-4-11(29-14)7-15-17(24)20(19(30)31-15)13(18(25)26)8-16(22)23/h2-7,13H,8H2,1H3,(H,22,23)(H,25,26)/b15-7+.
What are the key properties of 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 462.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 18775513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).