N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C55H57N3O8S — CID 139445516

IUPACN-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC=COCC(C)CCN(/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C55H57N3O8S/c1-5-60-35-39(3)26-27-58(55-57-49-10-7-8-11-53(49)67-55)56-34-46-30-40(17-24-50(46)64-36-42-15-21-47(22-16-42)61-6-2)12-13-41-18-25-51(52(32-41)59-4)65-37-43-14-19-45-33-48(23-20-44(45)31-43)62-28-9-29-63-54-38-66-54/h5-8,10-11,14-25,30-34,39,54H,1-2,9,12-13,26-29,35-38H2,3-4H3/b56-34+
InChIKeyINLWVRDCUMSUGQ-JVGPNIAMSA-N
MW920.14 g/mol
LogP12.09
Rot. Bonds27

About N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 139445516) has the molecular formula C55H57N3O8S and a molecular weight of 920.14 g/mol. Its IUPAC name is N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID139445516
Molecular FormulaC55H57N3O8S
Molecular Weight920.14 g/mol
Exact Mass919.39
IUPAC NameN-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC=COCC(C)CCN(/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C55H57N3O8S/c1-5-60-35-39(3)26-27-58(55-57-49-10-7-8-11-53(49)67-55)56-34-46-30-40(17-24-50(46)64-36-42-15-21-47(22-16-42)61-6-2)12-13-41-18-25-51(52(32-41)59-4)65-37-43-14-19-45-33-48(23-20-44(45)31-43)62-28-9-29-63-54-38-66-54/h5-8,10-11,14-25,30-34,39,54H,1-2,9,12-13,26-29,35-38H2,3-4H3/b56-34+
InChIKeyINLWVRDCUMSUGQ-JVGPNIAMSA-N
XLogP12.09
TPSA105.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.14
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine
CID 145298479
6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146506
[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
CID 134189527
6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(2,2,2-trifluoroethyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146505
3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate
CID 129146676
[3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate
CID 130417166
[4-[[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-methylphenoxy]methyl]-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate
CID 129146673
[4-[(E)-3-[3-[(E)-[1,3-benzothiazol-2-yl-[(3-methyloxetan-3-yl)methoxymethyl]hydrazinylidene]methyl]-4-[[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3,5-dimethylphenyl]methoxy]naphthalen-1-yl]oxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate;2-[1,3-benzothiazol-2-yl-[(E)-[2-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-5-[[4-[4-[2-(2-oxobut-3-enoxy)ethoxy]phenyl]phenyl]methoxy]phenyl]methylideneamino]amino]ethyl prop-2-enoate;2-[4-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)hydrazinylidene]methyl]-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenoxy]methyl]cyclohexyl]cyclohexyl]oxyethyl 2-methylprop-2-enoate
CID 172942184
2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
CID 139537914
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133
6-[4-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-hexan-2-ylhydrazinyl]methyl]-3-methoxy-4-[(E)-3-[3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[2-[(E)-[1,3-benzothiazol-2-yl(4-isocyanobutyl)hydrazinylidene]methyl]-4-[2-[3-methoxy-4-[2-methoxy-1-[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]ethoxy]phenyl]ethyl]-5-propylphenoxy]hexane-1-thiol;N-but-3-enyl-N-[(E)-[6-[[3-chloro-4-[(4-propylphenyl)methoxy]phenoxy]methyl]-3-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-2,4-dimethylphenyl]methylideneamino]-1,3-benzothiazol-2-amine;hexyl 5-[1,3-benzothiazol-2-yl-[[5-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-2-prop-2-enoyloxyphenyl]methylamino]amino]pentanoate
CID 172948880
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate
CID 135128394

Frequently Asked Questions

What is the IUPAC name of N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 139445516) is N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is C=COCC(C)CCN(/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is INLWVRDCUMSUGQ-JVGPNIAMSA-N. The full InChI is InChI=1S/C55H57N3O8S/c1-5-60-35-39(3)26-27-58(55-57-49-10-7-8-11-53(49)67-55)56-34-46-30-40(17-24-50(46)64-36-42-15-21-47(22-16-42)61-6-2)12-13-41-18-25-51(52(32-41)59-4)65-37-43-14-19-45-33-48(23-20-44(45)31-43)62-28-9-29-63-54-38-66-54/h5-8,10-11,14-25,30-34,39,54H,1-2,9,12-13,26-29,35-38H2,3-4H3/b56-34+.
What are the key properties of N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 920.14 g/mol, XLogP of 12.09, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 139445516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).