4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C63H72N4O13S — CID 135128370

About 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 135128370) has the molecular formula C63H72N4O13S and a molecular weight of 1125.35 g/mol. Its IUPAC name is 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 135128370
• Molecular Formula: C63H72N4O13S
• Molecular Weight: 1125.35 g/mol
• Exact Mass: 1124.48
• IUPAC Name: 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: [H]/N=C(\C=C)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N\N(C(=C)C)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C63H72N4O13S/c1-5-57(64)75-39-15-9-7-13-37-73-49-27-33-52(34-28-49)78-60(70)45-23-25-47(26-24-45)62(72)80-55-36-35-53(41-48(55)42-65-67(43(3)4)63-66-54-17-11-12-18-56(54)81-63)79-61(71)46-21-19-44(20-22-46)59(69)77-51-31-29-50(30-32-51)74-38-14-8-10-16-40-76-58(68)6-2/h5-6,11-12,17-18,27-36,41-42,44-47,64H,1-3,7-10,13-16,19-26,37-40H2,4H3/b64-57+,65-42-
• InChIKey: NKGMQQDOVYRRSB-URNZOSARSA-N
• XLogP: 13.09
• TPSA: 211.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.35
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 135128370) is 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is [H]/N=C(\C=C)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N\N(C(=C)C)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is NKGMQQDOVYRRSB-URNZOSARSA-N. The full InChI is InChI=1S/C63H72N4O13S/c1-5-57(64)75-39-15-9-7-13-37-73-49-27-33-52(34-28-49)78-60(70)45-23-25-47(26-24-45)62(72)80-55-36-35-53(41-48(55)42-65-67(43(3)4)63-66-54-17-11-12-18-56(54)81-63)79-61(71)46-21-19-44(20-22-46)59(69)77-51-31-29-50(30-32-51)74-38-14-8-10-16-40-76-58(68)6-2/h5-6,11-12,17-18,27-36,41-42,44-47,64H,1-3,7-10,13-16,19-26,37-40H2,4H3/b64-57+,65-42-.

What are the key properties of 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1125.35 g/mol, XLogP of 13.09, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135128370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).