2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid

C22H14N6O3S2 — CID 142488271

IUPAC2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)n1
InChIInChI=1S/C22H14N6O3S2/c29-19-18(25-26-21-23-16(12-32-21)20(30)31)17(14-9-5-2-6-10-14)27-28(19)22-24-15(11-33-22)13-7-3-1-4-8-13/h1-12,27H,(H,30,31)/b26-25+
InChIKeyAGPHHMIKIUYZFO-OCEACIFDSA-N
MW474.53 g/mol
LogP5.53
Rot. Bonds6

About 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid

2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 142488271) has the molecular formula C22H14N6O3S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID142488271
Molecular FormulaC22H14N6O3S2
Molecular Weight474.53 g/mol
Exact Mass474.06
IUPAC Name2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)n1
InChIInChI=1S/C22H14N6O3S2/c29-19-18(25-26-21-23-16(12-32-21)20(30)31)17(14-9-5-2-6-10-14)27-28(19)22-24-15(11-33-22)13-7-3-1-4-8-13/h1-12,27H,(H,30,31)/b26-25+
InChIKeyAGPHHMIKIUYZFO-OCEACIFDSA-N
XLogP5.53
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 142488266
5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)diazenyl]-1H-pyrazol-3-one
CID 142488254
4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 168995155
methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
CID 142488292
4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde
CID 168958634
N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
CID 142488217
N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide
CID 162673027
4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135830981
4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
CID 5220984
4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
CID 3332411
4-[(3-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 3884254
4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 5014470

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid (CID 142488271) is 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)n1.
What is the InChIKey of 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGPHHMIKIUYZFO-OCEACIFDSA-N. The full InChI is InChI=1S/C22H14N6O3S2/c29-19-18(25-26-21-23-16(12-32-21)20(30)31)17(14-9-5-2-6-10-14)27-28(19)22-24-15(11-33-22)13-7-3-1-4-8-13/h1-12,27H,(H,30,31)/b26-25+.
What are the key properties of 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).