[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C43H41N3O9S — CID 142383987

IUPAC[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2CNNc2nc3ccccc3s2)cc1)OC(=O)C=C
InChIInChI=1S/C43H41N3O9S/c1-4-40(47)52-25-9-8-24-51-28-36(54-41(48)5-2)29-53-35-21-17-32(18-22-35)42(49)55-38-23-16-31(13-12-30-14-19-34(50-3)20-15-30)26-33(38)27-44-46-43-45-37-10-6-7-11-39(37)56-43/h4-7,10-11,14-23,26,36,44H,1-2,8-9,24-25,27-29H2,3H3,(H,45,46)
InChIKeyQMYDLIOUQUHHIQ-UHFFFAOYSA-N
MW775.88 g/mol
LogP7.04
Rot. Bonds20

About [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 142383987) has the molecular formula C43H41N3O9S and a molecular weight of 775.88 g/mol. Its IUPAC name is [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

Compound Name[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
PubChem CID142383987
Molecular FormulaC43H41N3O9S
Molecular Weight775.88 g/mol
Exact Mass775.26
IUPAC Name[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2CNNc2nc3ccccc3s2)cc1)OC(=O)C=C
InChIInChI=1S/C43H41N3O9S/c1-4-40(47)52-25-9-8-24-51-28-36(54-41(48)5-2)29-53-35-21-17-32(18-22-35)42(49)55-38-23-16-31(13-12-30-14-19-34(50-3)20-15-30)26-33(38)27-44-46-43-45-37-10-6-7-11-39(37)56-43/h4-7,10-11,14-23,26,36,44H,1-2,8-9,24-25,27-29H2,3H3,(H,45,46)
InChIKeyQMYDLIOUQUHHIQ-UHFFFAOYSA-N
XLogP7.04
TPSA143.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.88
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The IUPAC name of [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 142383987) is [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.
What is the SMILES notation for [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The canonical SMILES for [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2CNNc2nc3ccccc3s2)cc1)OC(=O)C=C.
What is the InChIKey of [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The InChIKey is QMYDLIOUQUHHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3O9S/c1-4-40(47)52-25-9-8-24-51-28-36(54-41(48)5-2)29-53-35-21-17-32(18-22-35)42(49)55-38-23-16-31(13-12-30-14-19-34(50-3)20-15-30)26-33(38)27-44-46-43-45-37-10-6-7-11-39(37)56-43/h4-7,10-11,14-23,26,36,44H,1-2,8-9,24-25,27-29H2,3H3,(H,45,46).
What are the key properties of [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
[2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 775.88 g/mol, XLogP of 7.04, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,3-benzothiazol-2-yl)hydrazinyl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 142383987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).