4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

C49H45N3O11S — CID 129265980

IUPAC4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(=O)C=C)cc5)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C49H45N3O11S/c1-3-36(53)27-30-9-19-38(20-10-30)60-45(55)32-15-17-34(18-16-32)48(58)63-42-26-25-40(28-35(42)29-50-52-49-51-41-7-5-6-8-43(41)64-49)62-47(57)33-13-11-31(12-14-33)46(56)61-39-23-21-37(22-24-39)59-44(54)4-2/h3-10,19-26,28-29,31-34H,1-2,11-18,27H2,(H,51,52)/b50-29+
InChIKeyYAECHTGXQZONDT-PXGPTWEYSA-N
MW883.98 g/mol
LogP8.77
Rot. Bonds16

About 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 129265980) has the molecular formula C49H45N3O11S and a molecular weight of 883.98 g/mol. Its IUPAC name is 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID129265980
Molecular FormulaC49H45N3O11S
Molecular Weight883.98 g/mol
Exact Mass883.28
IUPAC Name4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(=O)C=C)cc5)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C49H45N3O11S/c1-3-36(53)27-30-9-19-38(20-10-30)60-45(55)32-15-17-34(18-16-32)48(58)63-42-26-25-40(28-35(42)29-50-52-49-51-41-7-5-6-8-43(41)64-49)62-47(57)33-13-11-31(12-14-33)46(56)61-39-23-21-37(22-24-39)59-44(54)4-2/h3-10,19-26,28-29,31-34H,1-2,11-18,27H2,(H,51,52)/b50-29+
InChIKeyYAECHTGXQZONDT-PXGPTWEYSA-N
XLogP8.77
TPSA185.85 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.98
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate (CID 129265980) is 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(=O)C=C)cc5)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is YAECHTGXQZONDT-PXGPTWEYSA-N. The full InChI is InChI=1S/C49H45N3O11S/c1-3-36(53)27-30-9-19-38(20-10-30)60-45(55)32-15-17-34(18-16-32)48(58)63-42-26-25-40(28-35(42)29-50-52-49-51-41-7-5-6-8-43(41)64-49)62-47(57)33-13-11-31(12-14-33)46(56)61-39-23-21-37(22-24-39)59-44(54)4-2/h3-10,19-26,28-29,31-34H,1-2,11-18,27H2,(H,51,52)/b50-29+.
What are the key properties of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate?
4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 883.98 g/mol, XLogP of 8.77, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 129265980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).