1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C61H71N3O14S — CID 126539947

About 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 126539947) has the molecular formula C61H71N3O14S and a molecular weight of 1102.31 g/mol. Its IUPAC name is 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 126539947
• Molecular Formula: C61H71N3O14S
• Molecular Weight: 1102.31 g/mol
• Exact Mass: 1101.47
• IUPAC Name: 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(NNc5ccccc5)sc34)CC2)cc1
• InChI: InChI=1S/C61H71N3O14S/c1-3-53(65)73-39-14-7-5-12-37-71-48-27-31-50(32-28-48)76-58(68)44-20-18-43(19-21-44)57(67)75-41-36-42-26-35-52(55-56(42)79-61(62-55)64-63-47-16-10-9-11-17-47)78-60(70)46-24-22-45(23-25-46)59(69)77-51-33-29-49(30-34-51)72-38-13-6-8-15-40-74-54(66)4-2/h3-4,9-11,16-17,26-35,43-46,63H,1-2,5-8,12-15,18-25,36-41H2,(H,62,64)
• InChIKey: ZXJMEFWUKSGLHG-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 213.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.31
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 126539947) is 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

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

The canonical SMILES for 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(NNc5ccccc5)sc34)CC2)cc1.

What is the InChIKey of 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is ZXJMEFWUKSGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71N3O14S/c1-3-53(65)73-39-14-7-5-12-37-71-48-27-31-50(32-28-48)76-58(68)44-20-18-43(19-21-44)57(67)75-41-36-42-26-35-52(55-56(42)79-61(62-55)64-63-47-16-10-9-11-17-47)78-60(70)46-24-22-45(23-25-46)59(69)77-51-33-29-49(30-34-51)72-38-13-6-8-15-40-74-54(66)4-2/h3-4,9-11,16-17,26-35,43-46,63H,1-2,5-8,12-15,18-25,36-41H2,(H,62,64).

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

1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1102.31 g/mol, XLogP of 11.89, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 126539947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).