4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

C20H14F3N5O5S2 — CID 137175172

IUPAC4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H14F3N5O5S2/c1-11-17(26-25-13-4-8-15(9-5-13)35(30,31)32)18(29)28(27-11)19-24-16(10-34-19)12-2-6-14(7-3-12)33-20(21,22)23/h2-10,27H,1H3,(H,30,31,32)/b26-25+
InChIKeyDIJNKNQTUVKTBJ-OCEACIFDSA-N
MW525.49 g/mol
LogP5.16
Rot. Bonds6

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

4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 137175172) has the molecular formula C20H14F3N5O5S2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID137175172
Molecular FormulaC20H14F3N5O5S2
Molecular Weight525.49 g/mol
Exact Mass525.04
IUPAC Name4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H14F3N5O5S2/c1-11-17(26-25-13-4-8-15(9-5-13)35(30,31)32)18(29)28(27-11)19-24-16(10-34-19)12-2-6-14(7-3-12)33-20(21,22)23/h2-10,27H,1H3,(H,30,31,32)/b26-25+
InChIKeyDIJNKNQTUVKTBJ-OCEACIFDSA-N
XLogP5.16
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.16
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 137175172) is 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is Cc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is DIJNKNQTUVKTBJ-OCEACIFDSA-N. The full InChI is InChI=1S/C20H14F3N5O5S2/c1-11-17(26-25-13-4-8-15(9-5-13)35(30,31)32)18(29)28(27-11)19-24-16(10-34-19)12-2-6-14(7-3-12)33-20(21,22)23/h2-10,27H,1H3,(H,30,31,32)/b26-25+.
What are the key properties of 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 525.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).