[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C23H20BrN3O3S — CID 3300833

IUPAC[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-2-29-20-11-8-16(9-12-20)22(28)30-21-13-10-18(24)14-17(21)15-25-27-23(31)26-19-6-4-3-5-7-19/h3-15H,2H2,1H3,(H2,26,27,31)
InChIKeyMMTPWRJJOBTSAU-UHFFFAOYSA-N
MW498.40 g/mol
LogP5.39
Rot. Bonds7

About [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3300833) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID3300833
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-2-29-20-11-8-16(9-12-20)22(28)30-21-13-10-18(24)14-17(21)15-25-27-23(31)26-19-6-4-3-5-7-19/h3-15H,2H2,1H3,(H2,26,27,31)
InChIKeyMMTPWRJJOBTSAU-UHFFFAOYSA-N
XLogP5.39
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5014204
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[4-bromo-2-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6147330
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 3300833) is [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is MMTPWRJJOBTSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-2-29-20-11-8-16(9-12-20)22(28)30-21-13-10-18(24)14-17(21)15-25-27-23(31)26-19-6-4-3-5-7-19/h3-15H,2H2,1H3,(H2,26,27,31).
What are the key properties of [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 498.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).