[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate

C39H53N3O4S — CID 146341327

IUPAC[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate
SMILESCCC(C)CCCCCCN(/N=C/c1cc(OC(=O)C2CCCCC2)ccc1C(=O)O[C@H]1CC=CCCC1)C1Nc2ccccc2S1
InChIInChI=1S/C39H53N3O4S/c1-3-29(2)17-9-6-7-16-26-42(39-41-35-22-14-15-23-36(35)47-39)40-28-31-27-33(46-37(43)30-18-10-8-11-19-30)24-25-34(31)38(44)45-32-20-12-4-5-13-21-32/h4,12,14-15,22-25,27-30,32,39,41H,3,5-11,13,16-21,26H2,1-2H3/b40-28+/t29?,32-,39?/m0/s1
InChIKeyUMYANICRPUGDCG-ZQAYNMKZSA-N
MW659.94 g/mol
LogP9.96
Rot. Bonds15

About [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate

[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate (PubChem CID 146341327) has the molecular formula C39H53N3O4S and a molecular weight of 659.94 g/mol. Its IUPAC name is [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate
PubChem CID146341327
Molecular FormulaC39H53N3O4S
Molecular Weight659.94 g/mol
Exact Mass659.38
IUPAC Name[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate
SMILESCCC(C)CCCCCCN(/N=C/c1cc(OC(=O)C2CCCCC2)ccc1C(=O)O[C@H]1CC=CCCC1)C1Nc2ccccc2S1
InChIInChI=1S/C39H53N3O4S/c1-3-29(2)17-9-6-7-16-26-42(39-41-35-22-14-15-23-36(35)47-39)40-28-31-27-33(46-37(43)30-18-10-8-11-19-30)24-25-34(31)38(44)45-32-20-12-4-5-13-21-32/h4,12,14-15,22-25,27-30,32,39,41H,3,5-11,13,16-21,26H2,1-2H3/b40-28+/t29?,32-,39?/m0/s1
InChIKeyUMYANICRPUGDCG-ZQAYNMKZSA-N
XLogP9.96
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.94
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate (CID 146341327) is [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate is CCC(C)CCCCCCN(/N=C/c1cc(OC(=O)C2CCCCC2)ccc1C(=O)O[C@H]1CC=CCCC1)C1Nc2ccccc2S1.
What is the InChIKey of [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate?
The InChIKey is UMYANICRPUGDCG-ZQAYNMKZSA-N. The full InChI is InChI=1S/C39H53N3O4S/c1-3-29(2)17-9-6-7-16-26-42(39-41-35-22-14-15-23-36(35)47-39)40-28-31-27-33(46-37(43)30-18-10-8-11-19-30)24-25-34(31)38(44)45-32-20-12-4-5-13-21-32/h4,12,14-15,22-25,27-30,32,39,41H,3,5-11,13,16-21,26H2,1-2H3/b40-28+/t29?,32-,39?/m0/s1.
What are the key properties of [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate?
[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate has a molecular weight of 659.94 g/mol, XLogP of 9.96, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 146341327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).