3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid

C22H19NO7S2 — CID 71718392

IUPAC3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(C)=O)C3=O)o2)cc1
InChIInChI=1S/C22H19NO7S2/c1-3-29-21(28)14-6-4-13(5-7-14)17-9-8-15(30-17)10-18-20(27)23(22(31)32-18)16(12(2)24)11-19(25)26/h4-10,16H,3,11H2,1-2H3,(H,25,26)/b18-10-
InChIKeyRRJCLIOMNLWJNQ-ZDLGFXPLSA-N
MW473.53 g/mol
LogP3.76
Rot. Bonds8

About 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid

3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid (PubChem CID 71718392) has the molecular formula C22H19NO7S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid
PubChem CID71718392
Molecular FormulaC22H19NO7S2
Molecular Weight473.53 g/mol
Exact Mass473.06
IUPAC Name3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(C)=O)C3=O)o2)cc1
InChIInChI=1S/C22H19NO7S2/c1-3-29-21(28)14-6-4-13(5-7-14)17-9-8-15(30-17)10-18-20(27)23(22(31)32-18)16(12(2)24)11-19(25)26/h4-10,16H,3,11H2,1-2H3,(H,25,26)/b18-10-
InChIKeyRRJCLIOMNLWJNQ-ZDLGFXPLSA-N
XLogP3.76
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid?
The IUPAC name of 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid (CID 71718392) is 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid is CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(C)=O)C3=O)o2)cc1.
What is the InChIKey of 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid?
The InChIKey is RRJCLIOMNLWJNQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H19NO7S2/c1-3-29-21(28)14-6-4-13(5-7-14)17-9-8-15(30-17)10-18-20(27)23(22(31)32-18)16(12(2)24)11-19(25)26/h4-10,16H,3,11H2,1-2H3,(H,25,26)/b18-10-.
What are the key properties of 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid?
3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxopentanoic acid is sourced from PubChem (CID 71718392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).