1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate

C54H61NO13S2 — CID 131973831

About 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate

1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate (PubChem CID 131973831) has the molecular formula C54H61NO13S2 and a molecular weight of 996.21 g/mol. Its IUPAC name is 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 131973831
• Molecular Formula: C54H61NO13S2
• Molecular Weight: 996.21 g/mol
• Exact Mass: 995.36
• IUPAC Name: 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate
• SMILES: CCCC(=O)COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)CCC)cc5)CC4)c4nc(-c5cccs5)sc34)CC2)cc1
• InChI: InChI=1S/C54H61NO13S2/c1-3-10-39(56)34-64-41-23-27-43(28-24-41)66-52(59)36-15-19-38(20-16-36)54(61)68-45-30-29-44(48-49(45)70-50(55-48)46-12-9-33-69-46)67-53(60)37-17-13-35(14-18-37)51(58)65-42-25-21-40(22-26-42)62-31-7-5-6-8-32-63-47(57)11-4-2/h9,12,21-30,33,35-38H,3-8,10-11,13-20,31-32,34H2,1-2H3
• InChIKey: UQZBIASKHASWTF-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 179.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.21
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate (CID 131973831) is 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate is CCCC(=O)COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)CCC)cc5)CC4)c4nc(-c5cccs5)sc34)CC2)cc1.

What is the InChIKey of 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate?

The InChIKey is UQZBIASKHASWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61NO13S2/c1-3-10-39(56)34-64-41-23-27-43(28-24-41)66-52(59)36-15-19-38(20-16-36)54(61)68-45-30-29-44(48-49(45)70-50(55-48)46-12-9-33-69-46)67-53(60)37-17-13-35(14-18-37)51(58)65-42-25-21-40(22-26-42)62-31-7-5-6-8-32-63-47(57)11-4-2/h9,12,21-30,33,35-38H,3-8,10-11,13-20,31-32,34H2,1-2H3.

What are the key properties of 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate?

1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate has a molecular weight of 996.21 g/mol, XLogP of 11.69, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 131973831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).