[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

C111H105N9O16S3 — CID 172945633

IUPAC[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C38H37N3O6S.C37H35N3O5S.C36H33N3O5S/c1-3-36(42)46-24-10-6-5-9-23-45-31-19-15-28(16-20-31)37(43)47-32-21-22-33(27-13-17-30(18-14-27)44-4-2)29(25-32)26-39-41-38-40-34-11-7-8-12-35(34)48-38;1-3-9-26-12-14-27(15-13-26)29-18-21-33(30(24-29)25-38-40-37-39-32-10-5-6-11-34(32)46-37)45-36(42)28-16-19-31(20-17-28)43-22-7-8-23-44-35(41)4-2;1-3-8-25-11-13-26(14-12-25)31-20-19-30(23-28(31)24-37-39-36-38-32-9-5-6-10-33(32)45-36)44-35(41)27-15-17-29(18-16-27)42-21-7-22-43-34(40)4-2/h3,7-8,11-22,25-26H,1,4-6,9-10,23-24H2,2H3,(H,40,41);4-6,10-21,24-25H,2-3,7-9,22-23H2,1H3,(H,39,40);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,38,39)/b39-26+;38-25+;37-24+
InChIKeyDAHDGOWRXNMDOP-SKFMAAAISA-N
MW1917.31 g/mol
LogP25.24
Rot. Bonds46

About [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

[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 (PubChem CID 172945633) has the molecular formula C111H105N9O16S3 and a molecular weight of 1917.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172945633
Molecular FormulaC111H105N9O16S3
Molecular Weight1917.31 g/mol
Exact Mass1915.68
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C38H37N3O6S.C37H35N3O5S.C36H33N3O5S/c1-3-36(42)46-24-10-6-5-9-23-45-31-19-15-28(16-20-31)37(43)47-32-21-22-33(27-13-17-30(18-14-27)44-4-2)29(25-32)26-39-41-38-40-34-11-7-8-12-35(34)48-38;1-3-9-26-12-14-27(15-13-26)29-18-21-33(30(24-29)25-38-40-37-39-32-10-5-6-11-34(32)46-37)45-36(42)28-16-19-31(20-17-28)43-22-7-8-23-44-35(41)4-2;1-3-8-25-11-13-26(14-12-25)31-20-19-30(23-28(31)24-37-39-36-38-32-9-5-6-10-33(32)45-36)44-35(41)27-15-17-29(18-16-27)42-21-7-22-43-34(40)4-2/h3,7-8,11-22,25-26H,1,4-6,9-10,23-24H2,2H3,(H,40,41);4-6,10-21,24-25H,2-3,7-9,22-23H2,1H3,(H,39,40);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,38,39)/b39-26+;38-25+;37-24+
InChIKeyDAHDGOWRXNMDOP-SKFMAAAISA-N
XLogP25.24
TPSA306.56 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.31
LogP ≤ 525.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [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 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-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
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate;[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-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172965389
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 122418999
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 140915674
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732
[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172962687
[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate
CID 172971831
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 153412739
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate
CID 172929100

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.
What is the InChIKey of [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?
The InChIKey is DAHDGOWRXNMDOP-SKFMAAAISA-N. The full InChI is InChI=1S/C38H37N3O6S.C37H35N3O5S.C36H33N3O5S/c1-3-36(42)46-24-10-6-5-9-23-45-31-19-15-28(16-20-31)37(43)47-32-21-22-33(27-13-17-30(18-14-27)44-4-2)29(25-32)26-39-41-38-40-34-11-7-8-12-35(34)48-38;1-3-9-26-12-14-27(15-13-26)29-18-21-33(30(24-29)25-38-40-37-39-32-10-5-6-11-34(32)46-37)45-36(42)28-16-19-31(20-17-28)43-22-7-8-23-44-35(41)4-2;1-3-8-25-11-13-26(14-12-25)31-20-19-30(23-28(31)24-37-39-36-38-32-9-5-6-10-33(32)45-36)44-35(41)27-15-17-29(18-16-27)42-21-7-22-43-34(40)4-2/h3,7-8,11-22,25-26H,1,4-6,9-10,23-24H2,2H3,(H,40,41);4-6,10-21,24-25H,2-3,7-9,22-23H2,1H3,(H,39,40);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,38,39)/b39-26+;38-25+;37-24+.
What are the key properties of [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?
[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 has a molecular weight of 1917.31 g/mol, XLogP of 25.24, 46 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172945633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).