[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H18BrClN2O4S — CID 98297376

IUPAC[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](Oc1ccccc1Br)C(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H18BrClN2O4S/c1-15(32-20-12-6-4-10-18(20)26)24(30)29-28-14-16-8-2-5-11-19(16)33-25(31)23-22(27)17-9-3-7-13-21(17)34-23/h2-15H,1H3,(H,29,30)/b28-14-/t15-/m0/s1
InChIKeyRSLORCAUUYGUJV-FINFLEPTSA-N
MW557.85 g/mol
LogP6.45
Rot. Bonds7

About [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 98297376) has the molecular formula C25H18BrClN2O4S and a molecular weight of 557.85 g/mol. Its IUPAC name is [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID98297376
Molecular FormulaC25H18BrClN2O4S
Molecular Weight557.85 g/mol
Exact Mass555.99
IUPAC Name[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](Oc1ccccc1Br)C(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H18BrClN2O4S/c1-15(32-20-12-6-4-10-18(20)26)24(30)29-28-14-16-8-2-5-11-19(16)33-25(31)23-22(27)17-9-3-7-13-21(17)34-23/h2-15H,1H3,(H,29,30)/b28-14-/t15-/m0/s1
InChIKeyRSLORCAUUYGUJV-FINFLEPTSA-N
XLogP6.45
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.85
LogP ≤ 56.45
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-[[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3586486
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6896262
[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031195
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
2-(2-bromophenoxy)-N-[(2-propoxyphenyl)methylideneamino]propanamide
CID 3406377
[2-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5014203
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4116942
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 98297376) is [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@H](Oc1ccccc1Br)C(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is RSLORCAUUYGUJV-FINFLEPTSA-N. The full InChI is InChI=1S/C25H18BrClN2O4S/c1-15(32-20-12-6-4-10-18(20)26)24(30)29-28-14-16-8-2-5-11-19(16)33-25(31)23-22(27)17-9-3-7-13-21(17)34-23/h2-15H,1H3,(H,29,30)/b28-14-/t15-/m0/s1.
What are the key properties of [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 557.85 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[(2S)-2-(2-bromophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 98297376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).