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

C24H15ClN2O5S — CID 4221903

IUPAC[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1cccc(C=NNC(=O)c2sc3ccccc3c2Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-21-17-6-1-2-7-20(17)33-22(21)23(28)27-26-12-14-4-3-5-16(10-14)32-24(29)15-8-9-18-19(11-15)31-13-30-18/h1-12H,13H2,(H,27,28)
InChIKeyRRCLYICMVKKMSV-UHFFFAOYSA-N
MW478.91 g/mol
LogP5.27
Rot. Bonds5

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

[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4221903) has the molecular formula C24H15ClN2O5S and a molecular weight of 478.91 g/mol. Its IUPAC name is [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4221903
Molecular FormulaC24H15ClN2O5S
Molecular Weight478.91 g/mol
Exact Mass478.04
IUPAC Name[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1cccc(C=NNC(=O)c2sc3ccccc3c2Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-21-17-6-1-2-7-20(17)33-22(21)23(28)27-26-12-14-4-3-5-16(10-14)32-24(29)15-8-9-18-19(11-15)31-13-30-18/h1-12H,13H2,(H,27,28)
InChIKeyRRCLYICMVKKMSV-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'}

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918
[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6076614
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 4221903) is [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1cccc(C=NNC(=O)c2sc3ccccc3c2Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is RRCLYICMVKKMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O5S/c25-21-17-6-1-2-7-20(17)33-22(21)23(28)27-26-12-14-4-3-5-16(10-14)32-24(29)15-8-9-18-19(11-15)31-13-30-18/h1-12H,13H2,(H,27,28).
What are the key properties of [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-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 [3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4221903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).