2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C62H58N2O7S5 — CID 59475927

About 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59475927) has the molecular formula C62H58N2O7S5 and a molecular weight of 1103.49 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59475927
• Molecular Formula: C62H58N2O7S5
• Molecular Weight: 1103.49 g/mol
• Exact Mass: 1102.28
• IUPAC Name: 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc(OCCCCCC)cc6)s5)cc4)c4ccc(-c5sc(/C=C6\SC(=S)N(CC(=O)O)C6=O)c6c5OCCO6)cc4)cc3)s2)cc1
• InChI: InChI=1S/C62H58N2O7S5/c1-3-5-7-9-35-68-49-27-17-43(18-28-49)53-33-31-51(73-53)41-11-21-46(22-12-41)64(47-23-13-42(14-24-47)52-32-34-54(74-52)44-19-29-50(30-20-44)69-36-10-8-6-4-2)48-25-15-45(16-26-48)60-59-58(70-37-38-71-59)55(75-60)39-56-61(67)63(40-57(65)66)62(72)76-56/h11-34,39H,3-10,35-38,40H2,1-2H3,(H,65,66)/b56-39-
• InChIKey: CNPINCILGCKJSS-RFTVCXMLSA-N
• XLogP: 17.65
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.49
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59475927) is 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCOc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc(OCCCCCC)cc6)s5)cc4)c4ccc(-c5sc(/C=C6\SC(=S)N(CC(=O)O)C6=O)c6c5OCCO6)cc4)cc3)s2)cc1.

What is the InChIKey of 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is CNPINCILGCKJSS-RFTVCXMLSA-N. The full InChI is InChI=1S/C62H58N2O7S5/c1-3-5-7-9-35-68-49-27-17-43(18-28-49)53-33-31-51(73-53)41-11-21-46(22-12-41)64(47-23-13-42(14-24-47)52-32-34-54(74-52)44-19-29-50(30-20-44)69-36-10-8-6-4-2)48-25-15-45(16-26-48)60-59-58(70-37-38-71-59)55(75-60)39-56-61(67)63(40-57(65)66)62(72)76-56/h11-34,39H,3-10,35-38,40H2,1-2H3,(H,65,66)/b56-39-.

What are the key properties of 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1103.49 g/mol, XLogP of 17.65, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59475927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).