(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid

C66H84N4O4S4 — CID 102201182

About (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid (PubChem CID 102201182) has the molecular formula C66H84N4O4S4 and a molecular weight of 1125.69 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
• PubChem CID: 102201182
• Molecular Formula: C66H84N4O4S4
• Molecular Weight: 1125.69 g/mol
• Exact Mass: 1124.54
• IUPAC Name: (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3cc(CCCCCCCC)c(-c4nc5sc(-c6sc(/C=C(\C#N)C(=O)O)cc6CCCCCCCC)nc5s4)s3)cc2)cc1
• InChI: InChI=1S/C66H84N4O4S4/c1-5-9-13-17-21-25-29-50-45-58(46-52(48-67)66(71)72)75-60(50)62-68-64-65(77-62)69-63(78-64)61-51(30-26-22-18-14-10-6-2)47-59(76-61)49-31-33-53(34-32-49)70(54-35-39-56(40-36-54)73-43-27-23-19-15-11-7-3)55-37-41-57(42-38-55)74-44-28-24-20-16-12-8-4/h31-42,45-47H,5-30,43-44H2,1-4H3,(H,71,72)/b52-46+
• InChIKey: FKFOZMURGWNXQV-ZPJHIAIQSA-N
• XLogP: 21.62
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.69
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid (CID 102201182) is (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3cc(CCCCCCCC)c(-c4nc5sc(-c6sc(/C=C(\C#N)C(=O)O)cc6CCCCCCCC)nc5s4)s3)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid?

The InChIKey is FKFOZMURGWNXQV-ZPJHIAIQSA-N. The full InChI is InChI=1S/C66H84N4O4S4/c1-5-9-13-17-21-25-29-50-45-58(46-52(48-67)66(71)72)75-60(50)62-68-64-65(77-62)69-63(78-64)61-51(30-26-22-18-14-10-6-2)47-59(76-61)49-31-33-53(34-32-49)70(54-35-39-56(40-36-54)73-43-27-23-19-15-11-7-3)55-37-41-57(42-38-55)74-44-28-24-20-16-12-8-4/h31-42,45-47H,5-30,43-44H2,1-4H3,(H,71,72)/b52-46+.

What are the key properties of (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 1125.69 g/mol, XLogP of 21.62, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).