3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid

C23H16N4O2S — CID 11603982

IUPAC3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1
InChIInChI=1S/C23H16N4O2S/c28-22(29)17-12-7-13-18(14-17)26-27-21-19(15-8-3-1-4-9-15)24-23(30)25-20(21)16-10-5-2-6-11-16/h1-14,21H,(H,28,29)/b27-26+
InChIKeyCHIGIGUQZGPNQR-CYYJNZCTSA-N
MW412.47 g/mol
LogP5.11
Rot. Bonds5

About 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid

3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 11603982) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID11603982
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1
InChIInChI=1S/C23H16N4O2S/c28-22(29)17-12-7-13-18(14-17)26-27-21-19(15-8-3-1-4-9-15)24-23(30)25-20(21)16-10-5-2-6-11-16/h1-14,21H,(H,28,29)/b27-26+
InChIKeyCHIGIGUQZGPNQR-CYYJNZCTSA-N
XLogP5.11
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione
CID 11516842
3-phenyldiazenylbenzoic acid
CID 555783
3-(aminodiazenyl)benzoic acid
CID 147903566
3-[(4-hydroxy-3-phenylphenyl)diazenyl]benzoic acid
CID 136915987
5-[(2-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione
CID 11718242
3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 10184772
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125449010
3-(tetrazol-5-ylideneamino)benzoic acid
CID 135368441
3-[(2-cyclohexylphenyl)diazenyl]benzoic acid
CID 146510600
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 11603982) is 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1.
What is the InChIKey of 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is CHIGIGUQZGPNQR-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-22(29)17-12-7-13-18(14-17)26-27-21-19(15-8-3-1-4-9-15)24-23(30)25-20(21)16-10-5-2-6-11-16/h1-14,21H,(H,28,29)/b27-26+.
What are the key properties of 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid?
3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diphenyl-2-sulfanylidene-5H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 11603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).