[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate

C58H67N3O13S — CID 172920501

IUPAC[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(=O)/C=C/C1=C(OC(C)(C)CC(C)(C)OC(=O)C=C)C=C(C(=O)Oc2ccc(OC(=O)C3=CC=C(/C=C/C(=O)OC(C)(C)C)CC3)cc2/C=N/Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C58H67N3O13S/c1-14-47(62)72-56(8,9)35-55(6,7)70-45-33-40(26-25-38(45)27-31-50(65)74-58(12,13)36-57(10,11)73-48(63)15-2)52(67)69-44-29-28-42(32-41(44)34-59-61-53-60-43-18-16-17-19-46(43)75-53)68-51(66)39-23-20-37(21-24-39)22-30-49(64)71-54(3,4)5/h14-20,22-23,27-34H,1-2,21,24-26,35-36H2,3-13H3,(H,60,61)/b30-22+,31-27+,59-34+
InChIKeyAGGOURYNFJXQTB-ADBHEGCVSA-N
MW1046.25 g/mol
LogP11.54
Rot. Bonds22

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 172920501) has the molecular formula C58H67N3O13S and a molecular weight of 1046.25 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID172920501
Molecular FormulaC58H67N3O13S
Molecular Weight1046.25 g/mol
Exact Mass1045.44
IUPAC Name[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(=O)/C=C/C1=C(OC(C)(C)CC(C)(C)OC(=O)C=C)C=C(C(=O)Oc2ccc(OC(=O)C3=CC=C(/C=C/C(=O)OC(C)(C)C)CC3)cc2/C=N/Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C58H67N3O13S/c1-14-47(62)72-56(8,9)35-55(6,7)70-45-33-40(26-25-38(45)27-31-50(65)74-58(12,13)36-57(10,11)73-48(63)15-2)52(67)69-44-29-28-42(32-41(44)34-59-61-53-60-43-18-16-17-19-46(43)75-53)68-51(66)39-23-20-37(21-24-39)22-30-49(64)71-54(3,4)5/h14-20,22-23,27-34H,1-2,21,24-26,35-36H2,3-13H3,(H,60,61)/b30-22+,31-27+,59-34+
InChIKeyAGGOURYNFJXQTB-ADBHEGCVSA-N
XLogP11.54
TPSA204.31 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.25
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate 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-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate (CID 172920501) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate is C=CC(=O)OC(C)(C)CC(C)(C)OC(=O)/C=C/C1=C(OC(C)(C)CC(C)(C)OC(=O)C=C)C=C(C(=O)Oc2ccc(OC(=O)C3=CC=C(/C=C/C(=O)OC(C)(C)C)CC3)cc2/C=N/Nc2nc3ccccc3s2)CC1.
What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AGGOURYNFJXQTB-ADBHEGCVSA-N. The full InChI is InChI=1S/C58H67N3O13S/c1-14-47(62)72-56(8,9)35-55(6,7)70-45-33-40(26-25-38(45)27-31-50(65)74-58(12,13)36-57(10,11)73-48(63)15-2)52(67)69-44-29-28-42(32-41(44)34-59-61-53-60-43-18-16-17-19-46(43)75-53)68-51(66)39-23-20-37(21-24-39)22-30-49(64)71-54(3,4)5/h14-20,22-23,27-34H,1-2,21,24-26,35-36H2,3-13H3,(H,60,61)/b30-22+,31-27+,59-34+.
What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate?
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 1046.25 g/mol, XLogP of 11.54, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 172920501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).