[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C23H19N3O6S — CID 6271407

IUPAC[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C23H19N3O6S/c27-21(14-24-22(28)16-5-8-18-19(12-16)31-10-9-30-18)26-25-13-15-3-6-17(7-4-15)32-23(29)20-2-1-11-33-20/h1-8,11-13H,9-10,14H2,(H,24,28)(H,26,27)/b25-13-
InChIKeyQKRZBXKRTYHRAR-MXAYSNPKSA-N
MW465.49 g/mol
LogP2.62
Rot. Bonds7

About [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6271407) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6271407
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C23H19N3O6S/c27-21(14-24-22(28)16-5-8-18-19(12-16)31-10-9-30-18)26-25-13-15-3-6-17(7-4-15)32-23(29)20-2-1-11-33-20/h1-8,11-13H,9-10,14H2,(H,24,28)(H,26,27)/b25-13-
InChIKeyQKRZBXKRTYHRAR-MXAYSNPKSA-N
XLogP2.62
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6079659
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6271407) is [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C\c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is QKRZBXKRTYHRAR-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H19N3O6S/c27-21(14-24-22(28)16-5-8-18-19(12-16)31-10-9-30-18)26-25-13-15-3-6-17(7-4-15)32-23(29)20-2-1-11-33-20/h1-8,11-13H,9-10,14H2,(H,24,28)(H,26,27)/b25-13-.
What are the key properties of [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6271407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).