[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

C24H18N4O5S2 — CID 6906690

IUPAC[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2cccnc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C24H18N4O5S2/c29-23(18-7-9-20(10-8-18)28-35(31,32)22-4-2-14-34-22)27-26-15-17-5-11-21(12-6-17)33-24(30)19-3-1-13-25-16-19/h1-16,28H,(H,27,29)/b26-15+
InChIKeyIISMOROUSKLDRA-CVKSISIWSA-N
MW506.57 g/mol
LogP3.93
Rot. Bonds8

About [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (PubChem CID 6906690) has the molecular formula C24H18N4O5S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
PubChem CID6906690
Molecular FormulaC24H18N4O5S2
Molecular Weight506.57 g/mol
Exact Mass506.07
IUPAC Name[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2cccnc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C24H18N4O5S2/c29-23(18-7-9-20(10-8-18)28-35(31,32)22-4-2-14-34-22)27-26-15-17-5-11-21(12-6-17)33-24(30)19-3-1-13-25-16-19/h1-16,28H,(H,27,29)/b26-15+
InChIKeyIISMOROUSKLDRA-CVKSISIWSA-N
XLogP3.93
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.93
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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 135745545
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 18206532
N-[(4-tert-butylphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2382657
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5369591
[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6047938
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6904011
N-[(4-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2370561
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2355874

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (CID 6906690) is [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is O=C(N/N=C/c1ccc(OC(=O)c2cccnc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The InChIKey is IISMOROUSKLDRA-CVKSISIWSA-N. The full InChI is InChI=1S/C24H18N4O5S2/c29-23(18-7-9-20(10-8-18)28-35(31,32)22-4-2-14-34-22)27-26-15-17-5-11-21(12-6-17)33-24(30)19-3-1-13-25-16-19/h1-16,28H,(H,27,29)/b26-15+.
What are the key properties of [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 6906690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).