[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C24H15ClN2O5S — CID 4188098

IUPAC[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-21-16-6-2-4-8-20(16)33-22(21)24(29)32-17-7-3-1-5-15(17)12-26-27-23(28)14-9-10-18-19(11-14)31-13-30-18/h1-12H,13H2,(H,27,28)
InChIKeyYUAAUKZWVPAKQJ-UHFFFAOYSA-N
MW478.91 g/mol
LogP5.27
Rot. Bonds5

About [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4188098) has the molecular formula C24H15ClN2O5S and a molecular weight of 478.91 g/mol. Its IUPAC name is [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4188098
Molecular FormulaC24H15ClN2O5S
Molecular Weight478.91 g/mol
Exact Mass478.04
IUPAC Name[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-21-16-6-2-4-8-20(16)33-22(21)24(29)32-17-7-3-1-5-15(17)12-26-27-23(28)14-9-10-18-19(11-14)31-13-30-18/h1-12H,13H2,(H,27,28)
InChIKeyYUAAUKZWVPAKQJ-UHFFFAOYSA-N
XLogP5.27
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
[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
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
[2-[(Z)-[[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265408
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4188098) is [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YUAAUKZWVPAKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O5S/c25-21-16-6-2-4-8-20(16)33-22(21)24(29)32-17-7-3-1-5-15(17)12-26-27-23(28)14-9-10-18-19(11-14)31-13-30-18/h1-12H,13H2,(H,27,28).
What are the key properties of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).