[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

C43H41F4N3O4S2 — CID 129146673

IUPAC[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
SMILESCc1ccc(OCc2ccc(OC(=O)c3ccc4cc(OCCCCCCS)ccc4c3)c(F)c2)c(/C=N/N(CCCC(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C43H41F4N3O4S2/c1-29-11-17-38(34(23-29)27-48-50(20-8-19-43(45,46)47)42-49-37-9-4-5-10-40(37)56-42)53-28-30-12-18-39(36(44)24-30)54-41(51)33-14-13-32-26-35(16-15-31(32)25-33)52-21-6-2-3-7-22-55/h4-5,9-18,23-27,55H,2-3,6-8,19-22,28H2,1H3/b48-27+
InChIKeyHRYHRHIQYUCCNV-AKGVSSOZSA-N
MW803.94 g/mol
LogP11.75
Rot. Bonds18

About [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

[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 (PubChem CID 129146673) has the molecular formula C43H41F4N3O4S2 and a molecular weight of 803.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129146673
Molecular FormulaC43H41F4N3O4S2
Molecular Weight803.94 g/mol
Exact Mass803.25
IUPAC Name[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
SMILESCc1ccc(OCc2ccc(OC(=O)c3ccc4cc(OCCCCCCS)ccc4c3)c(F)c2)c(/C=N/N(CCCC(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C43H41F4N3O4S2/c1-29-11-17-38(34(23-29)27-48-50(20-8-19-43(45,46)47)42-49-37-9-4-5-10-40(37)56-42)53-28-30-12-18-39(36(44)24-30)54-41(51)33-14-13-32-26-35(16-15-31(32)25-33)52-21-6-2-3-7-22-55/h4-5,9-18,23-27,55H,2-3,6-8,19-22,28H2,1H3/b48-27+
InChIKeyHRYHRHIQYUCCNV-AKGVSSOZSA-N
XLogP11.75
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90161140
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 137395097
2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
CID 137101434
[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate
CID 138642874
[4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 134453333
[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 165160122
[4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
CID 172930855
[3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 123531165
[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-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 172945894

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(OCc2ccc(OC(=O)c3ccc4cc(OCCCCCCS)ccc4c3)c(F)c2)c(/C=N/N(CCCC(F)(F)F)c2nc3ccccc3s2)c1.
What is the InChIKey of [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?
The InChIKey is HRYHRHIQYUCCNV-AKGVSSOZSA-N. The full InChI is InChI=1S/C43H41F4N3O4S2/c1-29-11-17-38(34(23-29)27-48-50(20-8-19-43(45,46)47)42-49-37-9-4-5-10-40(37)56-42)53-28-30-12-18-39(36(44)24-30)54-41(51)33-14-13-32-26-35(16-15-31(32)25-33)52-21-6-2-3-7-22-55/h4-5,9-18,23-27,55H,2-3,6-8,19-22,28H2,1H3/b48-27+.
What are the key properties of [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?
[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 has a molecular weight of 803.94 g/mol, XLogP of 11.75, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129146673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).