(E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C52H50N4O4S5 — CID 71614067

About (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71614067) has the molecular formula C52H50N4O4S5 and a molecular weight of 955.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 71614067
• Molecular Formula: C52H50N4O4S5
• Molecular Weight: 955.33 g/mol
• Exact Mass: 954.24
• IUPAC Name: (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H50N4O4S5/c1-5-7-9-11-13-34-30-44(62-46(34)33-15-17-37(18-16-33)56(38-19-23-40(59-3)24-20-38)39-21-25-41(60-4)26-22-39)48-54-50-51(64-48)55-49(65-50)45-31-35(14-12-10-8-6-2)47(63-45)43-28-27-42(61-43)29-36(32-53)52(57)58/h15-31H,5-14H2,1-4H3,(H,57,58)/b36-29+
• InChIKey: USDFKWNHWVXLRV-ZONNCAFXSA-N
• XLogP: 16.33
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.33
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 71614067) is (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is USDFKWNHWVXLRV-ZONNCAFXSA-N. The full InChI is InChI=1S/C52H50N4O4S5/c1-5-7-9-11-13-34-30-44(62-46(34)33-15-17-37(18-16-33)56(38-19-23-40(59-3)24-20-38)39-21-25-41(60-4)26-22-39)48-54-50-51(64-48)55-49(65-50)45-31-35(14-12-10-8-6-2)47(63-45)43-28-27-42(61-43)29-36(32-53)52(57)58/h15-31H,5-14H2,1-4H3,(H,57,58)/b36-29+.

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

(E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 955.33 g/mol, XLogP of 16.33, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71614067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).