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

C23H17N3O2S — CID 168577848

IUPAC3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)c1
InChIInChI=1S/C23H17N3O2S/c27-22(28)20-11-5-10-19(13-20)18-9-4-6-16(12-18)14-24-26-23-25-21(15-29-23)17-7-2-1-3-8-17/h1-15H,(H,25,26)(H,27,28)
InChIKeySKADRCZDHVHEPW-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.62
Rot. Bonds6

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

3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168577848) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
PubChem CID168577848
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)c1
InChIInChI=1S/C23H17N3O2S/c27-22(28)20-11-5-10-19(13-20)18-9-4-6-16(12-18)14-24-26-23-25-21(15-29-23)17-7-2-1-3-8-17/h1-15H,(H,25,26)(H,27,28)
InChIKeySKADRCZDHVHEPW-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

3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71747664
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
N-[(3-methylsulfanylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577310
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168576884
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 17132309
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (CID 168577848) is 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)c1.
What is the InChIKey of 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The InChIKey is SKADRCZDHVHEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-22(28)20-11-5-10-19(13-20)18-9-4-6-16(12-18)14-24-26-23-25-21(15-29-23)17-7-2-1-3-8-17/h1-15H,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
3-[3-[[(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 3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168577848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).