[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C28H24BrClN2O4S — CID 6031195

IUPAC[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(OCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c(C(C)C)cc1Br
InChIInChI=1S/C28H24BrClN2O4S/c1-16(2)20-13-21(29)17(3)12-23(20)35-15-25(33)32-31-14-18-8-4-6-10-22(18)36-28(34)27-26(30)19-9-5-7-11-24(19)37-27/h4-14,16H,15H2,1-3H3,(H,32,33)/b31-14-
InChIKeyUCGCWXQTJLZCJD-AQLQTECXSA-N
MW599.93 g/mol
LogP7.50
Rot. Bonds8

About [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6031195) has the molecular formula C28H24BrClN2O4S and a molecular weight of 599.93 g/mol. Its IUPAC name is [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID6031195
Molecular FormulaC28H24BrClN2O4S
Molecular Weight599.93 g/mol
Exact Mass598.03
IUPAC Name[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(OCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c(C(C)C)cc1Br
InChIInChI=1S/C28H24BrClN2O4S/c1-16(2)20-13-21(29)17(3)12-23(20)35-15-25(33)32-31-14-18-8-4-6-10-22(18)36-28(34)27-26(30)19-9-5-7-11-24(19)37-27/h4-14,16H,15H2,1-3H3,(H,32,33)/b31-14-
InChIKeyUCGCWXQTJLZCJD-AQLQTECXSA-N
XLogP7.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.93
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4140120
[3-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024391
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 98297376
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092
[2-[[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3586486
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6031195) is [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1cc(OCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c(C(C)C)cc1Br.
What is the InChIKey of [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is UCGCWXQTJLZCJD-AQLQTECXSA-N. The full InChI is InChI=1S/C28H24BrClN2O4S/c1-16(2)20-13-21(29)17(3)12-23(20)35-15-25(33)32-31-14-18-8-4-6-10-22(18)36-28(34)27-26(30)19-9-5-7-11-24(19)37-27/h4-14,16H,15H2,1-3H3,(H,32,33)/b31-14-.
What are the key properties of [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 599.93 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6031195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).