[2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C49H61N3O9S — CID 164822082

About [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 164822082) has the molecular formula C49H61N3O9S and a molecular weight of 868.11 g/mol. Its IUPAC name is [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 164822082
• Molecular Formula: C49H61N3O9S
• Molecular Weight: 868.11 g/mol
• Exact Mass: 867.41
• IUPAC Name: [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CC)CC3)cc2C(=NNCCCCCCCC(=O)OCC)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C49H61N3O9S/c1-4-35-21-23-36(24-22-35)48(55)60-39-29-30-42(61-49(56)37-25-27-38(28-26-37)58-32-16-10-11-17-33-59-44(53)5-2)40(34-39)46(47-51-41-18-13-14-19-43(41)62-47)52-50-31-15-9-7-8-12-20-45(54)57-6-3/h5,13-14,18-19,25-30,34-36,50H,2,4,6-12,15-17,20-24,31-33H2,1,3H3
• InChIKey: CFINLGOEZPWAOT-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 151.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.11
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 164822082) is [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CC)CC3)cc2C(=NNCCCCCCCC(=O)OCC)c2nc3ccccc3s2)cc1.

What is the InChIKey of [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is CFINLGOEZPWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N3O9S/c1-4-35-21-23-36(24-22-35)48(55)60-39-29-30-42(61-49(56)37-25-27-38(28-26-37)58-32-16-10-11-17-33-59-44(53)5-2)40(34-39)46(47-51-41-18-13-14-19-43(41)62-47)52-50-31-15-9-7-8-12-20-45(54)57-6-3/h5,13-14,18-19,25-30,34-36,50H,2,4,6-12,15-17,20-24,31-33H2,1,3H3.

What are the key properties of [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 868.11 g/mol, XLogP of 10.55, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[C-(1,3-benzothiazol-2-yl)-N-[(8-ethoxy-8-oxooctyl)amino]carbonimidoyl]-4-(4-ethylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 164822082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).