methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate

C76H114N2O6S4 — CID 176509211

About methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate

methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate (PubChem CID 176509211) has the molecular formula C76H114N2O6S4 and a molecular weight of 1280.02 g/mol. Its IUPAC name is methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate
• PubChem CID: 176509211
• Molecular Formula: C76H114N2O6S4
• Molecular Weight: 1280.02 g/mol
• Exact Mass: 1278.76
• IUPAC Name: methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)COc1cc(-c2ccc(C(=O)OC)cc2)sc1-c1nc2sc(-c3sc(-c4ccc(C(=O)OC)cc4)cc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc2s1
• InChI: InChI=1S/C76H114N2O6S4/c1-7-11-15-19-23-27-29-33-37-41-45-59(43-39-35-31-25-21-17-13-9-3)57-83-65-55-67(61-47-51-63(52-48-61)75(79)81-5)85-69(65)71-77-73-74(87-71)78-72(88-73)70-66(56-68(86-70)62-49-53-64(54-50-62)76(80)82-6)84-58-60(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-56,59-60H,7-46,57-58H2,1-6H3
• InChIKey: MSXQOHMOSNNQTP-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 96.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.02
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate?

The IUPAC name of methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate (CID 176509211) is methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate is CCCCCCCCCCCCC(CCCCCCCCCC)COc1cc(-c2ccc(C(=O)OC)cc2)sc1-c1nc2sc(-c3sc(-c4ccc(C(=O)OC)cc4)cc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc2s1.

What is the InChIKey of methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate?

The InChIKey is MSXQOHMOSNNQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114N2O6S4/c1-7-11-15-19-23-27-29-33-37-41-45-59(43-39-35-31-25-21-17-13-9-3)57-83-65-55-67(61-47-51-63(52-48-61)75(79)81-5)85-69(65)71-77-73-74(87-71)78-72(88-73)70-66(56-68(86-70)62-49-53-64(54-50-62)76(80)82-6)84-58-60(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-56,59-60H,7-46,57-58H2,1-6H3.

What are the key properties of methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate?

methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate has a molecular weight of 1280.02 g/mol, XLogP of 25.79, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]benzoate is sourced from PubChem (CID 176509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).