tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

C42H60Br2N2O4S4 — CID 87343462

About tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (PubChem CID 87343462) has the molecular formula C42H60Br2N2O4S4 and a molecular weight of 945.03 g/mol. Its IUPAC name is tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
• PubChem CID: 87343462
• Molecular Formula: C42H60Br2N2O4S4
• Molecular Weight: 945.03 g/mol
• Exact Mass: 942.18
• IUPAC Name: tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3C(=O)OCCCCCCCCCCCCCC)nc2s1
• InChI: InChI=1S/C42H60Br2N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-49-41(47)31-29-33(43)51-35(31)37-45-39-40(53-37)46-38(54-39)36-32(30-34(44)52-36)42(48)50-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
• InChIKey: FBBIBTOCIRXLSM-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 78.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.03
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?

The IUPAC name of tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (CID 87343462) is tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.

What is the SMILES notation for tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?

The canonical SMILES for tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3C(=O)OCCCCCCCCCCCCCC)nc2s1.

What is the InChIKey of tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?

The InChIKey is FBBIBTOCIRXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60Br2N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-49-41(47)31-29-33(43)51-35(31)37-45-39-40(53-37)46-38(54-39)36-32(30-34(44)52-36)42(48)50-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3.

What are the key properties of tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?

tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate has a molecular weight of 945.03 g/mol, XLogP of 16.45, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 5-bromo-2-[5-(5-bromo-3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 87343462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).