2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid

C23H17N3O2S — CID 168576884

IUPAC2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H17N3O2S/c27-22(28)20-9-5-4-8-19(20)17-12-10-16(11-13-17)14-24-26-23-25-21(15-29-23)18-6-2-1-3-7-18/h1-15H,(H,25,26)(H,27,28)
InChIKeyJFLOHXTYGCTZML-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.62
Rot. Bonds6

About 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid

2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168576884) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
PubChem CID168576884
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H17N3O2S/c27-22(28)20-9-5-4-8-19(20)17-12-10-16(11-13-17)14-24-26-23-25-21(15-29-23)18-6-2-1-3-7-18/h1-15H,(H,25,26)(H,27,28)
InChIKeyJFLOHXTYGCTZML-UHFFFAOYSA-N
XLogP5.62
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168576674
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
4-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168576801
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
[2-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methanol
CID 168577581
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 168578721

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (CID 168576884) is 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The InChIKey is JFLOHXTYGCTZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-22(28)20-9-5-4-8-19(20)17-12-10-16(11-13-17)14-24-26-23-25-21(15-29-23)18-6-2-1-3-7-18/h1-15H,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid has a molecular weight of 399.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).