2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C32H22Cl2N2O3S2 — CID 102476402

About 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 102476402) has the molecular formula C32H22Cl2N2O3S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 102476402
• Molecular Formula: C32H22Cl2N2O3S2
• Molecular Weight: 617.58 g/mol
• Exact Mass: 616.04
• IUPAC Name: 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2cc(Cl)c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2Cl)SC1=S
• InChI: InChI=1S/C32H22Cl2N2O3S2/c33-27-18-23(19-29-31(39)35(20-30(37)38)32(40)41-29)28(34)17-22(27)14-11-21-12-15-26(16-13-21)36(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H,20H2,(H,37,38)/b14-11+,29-19-
• InChIKey: JSISUGNHQNRXJI-FPGPKZNPSA-N
• XLogP: 8.92
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 102476402) is 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cc(Cl)c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2Cl)SC1=S.

What is the InChIKey of 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is JSISUGNHQNRXJI-FPGPKZNPSA-N. The full InChI is InChI=1S/C32H22Cl2N2O3S2/c33-27-18-23(19-29-31(39)35(20-30(37)38)32(40)41-29)28(34)17-22(27)14-11-21-12-15-26(16-13-21)36(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H,20H2,(H,37,38)/b14-11+,29-19-.

What are the key properties of 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 617.58 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 102476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).