(4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

C34H22I2N2O2S — CID 101364040

About (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 101364040) has the molecular formula C34H22I2N2O2S and a molecular weight of 776.44 g/mol. Its IUPAC name is (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 101364040
• Molecular Formula: C34H22I2N2O2S
• Molecular Weight: 776.44 g/mol
• Exact Mass: 775.95
• IUPAC Name: (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccccc2)/C1=C/c1ccc(/C=C/c2ccc(N(c3ccc(I)cc3)c3ccc(I)cc3)cc2)s1
• InChI: InChI=1S/C34H22I2N2O2S/c35-25-9-15-28(16-10-25)38(29-17-11-26(36)12-18-29)27-13-6-23(7-14-27)8-19-30-20-21-31(41-30)22-32-33(37-40-34(32)39)24-4-2-1-3-5-24/h1-22H/b19-8+,32-22-
• InChIKey: FWJBIJZYOXQPDR-XCKKSCFFSA-N
• XLogP: 9.94
• TPSA: 41.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.44
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 101364040) is (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C/c1ccc(/C=C/c2ccc(N(c3ccc(I)cc3)c3ccc(I)cc3)cc2)s1.

What is the InChIKey of (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The InChIKey is FWJBIJZYOXQPDR-XCKKSCFFSA-N. The full InChI is InChI=1S/C34H22I2N2O2S/c35-25-9-15-28(16-10-25)38(29-17-11-26(36)12-18-29)27-13-6-23(7-14-27)8-19-30-20-21-31(41-30)22-32-33(37-40-34(32)39)24-4-2-1-3-5-24/h1-22H/b19-8+,32-22-.

What are the key properties of (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

(4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 776.44 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 101364040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).