2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C43H31N3O6S3 — CID 58660179

IUPAC2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC=C(OO)n1c(=O)/c(=C\C=C\c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C43H31N3O6S3/c1-28(52-51)45-40(49)37(54-42(45)39-41(50)44(27-38(47)48)43(53)55-39)14-8-9-29-15-21-34(22-16-29)46(35-23-17-32(18-24-35)30-10-4-2-5-11-30)36-25-19-33(20-26-36)31-12-6-3-7-13-31/h2-26,51H,1,27H2,(H,47,48)/b9-8+,37-14+,42-39+
InChIKeyWRFDQHCIYAXLET-OARFXKCZSA-N
MW781.94 g/mol
LogP8.18
Rot. Bonds11

About 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58660179) has the molecular formula C43H31N3O6S3 and a molecular weight of 781.94 g/mol. Its IUPAC name is 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID58660179
Molecular FormulaC43H31N3O6S3
Molecular Weight781.94 g/mol
Exact Mass781.14
IUPAC Name2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC=C(OO)n1c(=O)/c(=C\C=C\c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C43H31N3O6S3/c1-28(52-51)45-40(49)37(54-42(45)39-41(50)44(27-38(47)48)43(53)55-39)14-8-9-29-15-21-34(22-16-29)46(35-23-17-32(18-24-35)30-10-4-2-5-11-30)36-25-19-33(20-26-36)31-12-6-3-7-13-31/h2-26,51H,1,27H2,(H,47,48)/b9-8+,37-14+,42-39+
InChIKeyWRFDQHCIYAXLET-OARFXKCZSA-N
XLogP8.18
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.94
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 58660179) is 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is C=C(OO)n1c(=O)/c(=C\C=C\c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WRFDQHCIYAXLET-OARFXKCZSA-N. The full InChI is InChI=1S/C43H31N3O6S3/c1-28(52-51)45-40(49)37(54-42(45)39-41(50)44(27-38(47)48)43(53)55-39)14-8-9-29-15-21-34(22-16-29)46(35-23-17-32(18-24-35)30-10-4-2-5-11-30)36-25-19-33(20-26-36)31-12-6-3-7-13-31/h2-26,51H,1,27H2,(H,47,48)/b9-8+,37-14+,42-39+.
What are the key properties of 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 781.94 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5E)-3-(1-hydroperoxyethenyl)-4-oxo-5-[(E)-3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58660179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).