2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C73H75N3O8S6 — CID 123805296

About 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 123805296) has the molecular formula C73H75N3O8S6 and a molecular weight of 1314.82 g/mol. Its IUPAC name is 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 123805296
• Molecular Formula: C73H75N3O8S6
• Molecular Weight: 1314.82 g/mol
• Exact Mass: 1313.39
• IUPAC Name: 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCN1C(=O)C(=c2sc(=Cc3sc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc(OCCCCCC)cc7)s6)cc5)c5ccc(-c6ccc(-c7ccc(OCCCCCC)cc7)s6)cc5)cc4)c4c3OCCO4)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C73H75N3O8S6/c1-4-7-10-13-14-15-42-74-71(80)69(90-73(74)85)72-75(48-65(77)78)70(79)64(89-72)47-63-66-67(84-46-45-83-66)68(88-63)53-22-32-56(33-23-53)76(54-28-18-49(19-29-54)59-38-40-61(86-59)51-24-34-57(35-25-51)81-43-16-11-8-5-2)55-30-20-50(21-31-55)60-39-41-62(87-60)52-26-36-58(37-27-52)82-44-17-12-9-6-3/h18-41,47H,4-17,42-46,48H2,1-3H3,(H,77,78)
• InChIKey: NOSOWZYUUQZVJG-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 119.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.82
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 123805296) is 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=O)C(=c2sc(=Cc3sc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc(OCCCCCC)cc7)s6)cc5)c5ccc(-c6ccc(-c7ccc(OCCCCCC)cc7)s6)cc5)cc4)c4c3OCCO4)c(=O)n2CC(=O)O)SC1=S.

What is the InChIKey of 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is NOSOWZYUUQZVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H75N3O8S6/c1-4-7-10-13-14-15-42-74-71(80)69(90-73(74)85)72-75(48-65(77)78)70(79)64(89-72)47-63-66-67(84-46-45-83-66)68(88-63)53-22-32-56(33-23-53)76(54-28-18-49(19-29-54)59-38-40-61(86-59)51-24-34-57(35-25-51)81-43-16-11-8-5-2)55-30-20-50(21-31-55)60-39-41-62(87-60)52-26-36-58(37-27-52)82-44-17-12-9-6-3/h18-41,47H,4-17,42-46,48H2,1-3H3,(H,77,78).

What are the key properties of 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1314.82 g/mol, XLogP of 18.83, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 123805296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).