(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate

C60H54ClN3O6S2 — CID 153465489

IUPAC(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(/C=C/C(=O)Oc4ccc5cc(CCC)ccc5c4)cc3/C=N/N(CSCCCOCC)c3nc4c(ccc5ccccc54)s3)cc2Cl)cc1
InChIInChI=1S/C60H54ClN3O6S2/c1-4-11-43-15-21-48-38-52(28-24-47(48)36-43)70-58(66)31-19-44-18-29-53(49-23-22-46(55(61)39-49)20-14-42-16-26-51(27-17-42)68-33-9-34-69-57(65)5-2)50(37-44)40-62-64(41-71-35-10-32-67-6-3)60-63-59-54-13-8-7-12-45(54)25-30-56(59)72-60/h5,7-8,12-13,15-19,21-31,36-40H,2,4,6,9-11,32-35,41H2,1,3H3/b31-19+,62-40+
InChIKeyZYGYQWHDFWIJMD-GMWOOMDWSA-N
MW1012.69 g/mol
LogP14.35
Rot. Bonds22

About (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate

(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate (PubChem CID 153465489) has the molecular formula C60H54ClN3O6S2 and a molecular weight of 1012.69 g/mol. Its IUPAC name is (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate
PubChem CID153465489
Molecular FormulaC60H54ClN3O6S2
Molecular Weight1012.69 g/mol
Exact Mass1011.31
IUPAC Name(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(/C=C/C(=O)Oc4ccc5cc(CCC)ccc5c4)cc3/C=N/N(CSCCCOCC)c3nc4c(ccc5ccccc54)s3)cc2Cl)cc1
InChIInChI=1S/C60H54ClN3O6S2/c1-4-11-43-15-21-48-38-52(28-24-47(48)36-43)70-58(66)31-19-44-18-29-53(49-23-22-46(55(61)39-49)20-14-42-16-26-51(27-17-42)68-33-9-34-69-57(65)5-2)50(37-44)40-62-64(41-71-35-10-32-67-6-3)60-63-59-54-13-8-7-12-45(54)25-30-56(59)72-60/h5,7-8,12-13,15-19,21-31,36-40H,2,4,6,9-11,32-35,41H2,1,3H3/b31-19+,62-40+
InChIKeyZYGYQWHDFWIJMD-GMWOOMDWSA-N
XLogP14.35
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.69
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate 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

[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 153412739
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172972126
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]naphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 168734528
2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione
CID 172947582
[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
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-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137230152
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172945633
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
CID 172950171
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
[2-[(E)-[benzo[e][1,3]benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;1-O-[2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 172971223

Frequently Asked Questions

What is the IUPAC name of (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate?
The IUPAC name of (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate (CID 153465489) is (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate is C=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(/C=C/C(=O)Oc4ccc5cc(CCC)ccc5c4)cc3/C=N/N(CSCCCOCC)c3nc4c(ccc5ccccc54)s3)cc2Cl)cc1.
What is the InChIKey of (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate?
The InChIKey is ZYGYQWHDFWIJMD-GMWOOMDWSA-N. The full InChI is InChI=1S/C60H54ClN3O6S2/c1-4-11-43-15-21-48-38-52(28-24-47(48)36-43)70-58(66)31-19-44-18-29-53(49-23-22-46(55(61)39-49)20-14-42-16-26-51(27-17-42)68-33-9-34-69-57(65)5-2)50(37-44)40-62-64(41-71-35-10-32-67-6-3)60-63-59-54-13-8-7-12-45(54)25-30-56(59)72-60/h5,7-8,12-13,15-19,21-31,36-40H,2,4,6,9-11,32-35,41H2,1,3H3/b31-19+,62-40+.
What are the key properties of (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate?
(6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate has a molecular weight of 1012.69 g/mol, XLogP of 14.35, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propylnaphthalen-2-yl) (E)-3-[3-[(E)-[benzo[e][1,3]benzothiazol-2-yl(3-ethoxypropylsulfanylmethyl)hydrazinylidene]methyl]-4-[3-chloro-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 153465489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).