[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate

C55H50N4O5S — CID 145093794

IUPAC[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate
SMILES[H]/N=C(/Oc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1/C=N/N(Cc1ccccc1)c1nc2ccccc2s1)c1ccc2cc(OCCCOCC3CCC4OC4C3)ccc2c1
InChIInChI=1S/C55H50N4O5S/c56-54(45-22-21-44-32-47(24-23-43(44)31-45)61-29-9-28-60-36-40-18-26-51-52(30-40)63-51)64-50-27-25-48(62-37-39-16-19-42(20-17-39)41-12-5-2-6-13-41)33-46(50)34-57-59(35-38-10-3-1-4-11-38)55-58-49-14-7-8-15-53(49)65-55/h1-8,10-17,19-25,27,31-34,40,51-52,56H,9,18,26,28-30,35-37H2/b56-54+,57-34+
InChIKeyLLBGLNKSUULEOI-ASMKTPOZSA-N
MW879.10 g/mol
LogP12.49
Rot. Bonds18

About [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate

[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate (PubChem CID 145093794) has the molecular formula C55H50N4O5S and a molecular weight of 879.10 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate.

Molecular Properties

Compound Name[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate
PubChem CID145093794
Molecular FormulaC55H50N4O5S
Molecular Weight879.10 g/mol
Exact Mass878.35
IUPAC Name[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate
SMILES[H]/N=C(/Oc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1/C=N/N(Cc1ccccc1)c1nc2ccccc2s1)c1ccc2cc(OCCCOCC3CCC4OC4C3)ccc2c1
InChIInChI=1S/C55H50N4O5S/c56-54(45-22-21-44-32-47(24-23-43(44)31-45)61-29-9-28-60-36-40-18-26-51-52(30-40)63-51)64-50-27-25-48(62-37-39-16-19-42(20-17-39)41-12-5-2-6-13-41)33-46(50)34-57-59(35-38-10-3-1-4-11-38)55-58-49-14-7-8-15-53(49)65-55/h1-8,10-17,19-25,27,31-34,40,51-52,56H,9,18,26,28-30,35-37H2/b56-54+,57-34+
InChIKeyLLBGLNKSUULEOI-ASMKTPOZSA-N
XLogP12.49
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.10
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate?
The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate (CID 145093794) is [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate.
What is the SMILES notation for [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate?
The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate is [H]/N=C(/Oc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1/C=N/N(Cc1ccccc1)c1nc2ccccc2s1)c1ccc2cc(OCCCOCC3CCC4OC4C3)ccc2c1.
What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate?
The InChIKey is LLBGLNKSUULEOI-ASMKTPOZSA-N. The full InChI is InChI=1S/C55H50N4O5S/c56-54(45-22-21-44-32-47(24-23-43(44)31-45)61-29-9-28-60-36-40-18-26-51-52(30-40)63-51)64-50-27-25-48(62-37-39-16-19-42(20-17-39)41-12-5-2-6-13-41)33-46(50)34-57-59(35-38-10-3-1-4-11-38)55-58-49-14-7-8-15-53(49)65-55/h1-8,10-17,19-25,27,31-34,40,51-52,56H,9,18,26,28-30,35-37H2/b56-54+,57-34+.
What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate?
[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate has a molecular weight of 879.10 g/mol, XLogP of 12.49, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate is sourced from PubChem (CID 145093794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).