[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate

C20H16Cl2N2O5S2 — CID 73234064

IUPAC[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
SMILESCOc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C20H16Cl2N2O5S2/c1-28-15-7-4-5-13(9-15)10-19(25)24-23-12-14-6-2-3-8-16(14)29-31(26,27)17-11-18(21)30-20(17)22/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyWQGUDWBLJHLHBP-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.52
Rot. Bonds8

About [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate

[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate (PubChem CID 73234064) has the molecular formula C20H16Cl2N2O5S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate.

Molecular Properties

Compound Name[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
PubChem CID73234064
Molecular FormulaC20H16Cl2N2O5S2
Molecular Weight499.40 g/mol
Exact Mass497.99
IUPAC Name[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
SMILESCOc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C20H16Cl2N2O5S2/c1-28-15-7-4-5-13(9-15)10-19(25)24-23-12-14-6-2-3-8-16(14)29-31(26,27)17-11-18(21)30-20(17)22/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyWQGUDWBLJHLHBP-UHFFFAOYSA-N
XLogP4.52
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.52
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 5-(1,3-oxazol-5-yl)thiophene-2-sulfonate
CID 73234077
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 87982520
N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 136618840
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135538036

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate?
The IUPAC name of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate (CID 73234064) is [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate.
What is the SMILES notation for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate?
The canonical SMILES for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate is COc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate?
The InChIKey is WQGUDWBLJHLHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S2/c1-28-15-7-4-5-13(9-15)10-19(25)24-23-12-14-6-2-3-8-16(14)29-31(26,27)17-11-18(21)30-20(17)22/h2-9,11-12H,10H2,1H3,(H,24,25).
What are the key properties of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate?
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate has a molecular weight of 499.40 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate is sourced from PubChem (CID 73234064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).