2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H7F3N2O5S2 — CID 151263613

IUPAC2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C13H7F3N2O5S2/c1-6-10(12(19)20)24-11(18-6)7-2-3-9(8(4-7)5-17)23-25(21,22)13(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyNUWFDPVVMKPDPC-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.92
Rot. Bonds4

About 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 151263613) has the molecular formula C13H7F3N2O5S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID151263613
Molecular FormulaC13H7F3N2O5S2
Molecular Weight392.34 g/mol
Exact Mass391.97
IUPAC Name2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C13H7F3N2O5S2/c1-6-10(12(19)20)24-11(18-6)7-2-3-9(8(4-7)5-17)23-25(21,22)13(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyNUWFDPVVMKPDPC-UHFFFAOYSA-N
XLogP2.92
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-cyano-4-(5-methyl-1,3-thiazol-2-yl)phenyl] trifluoromethanesulfonate
CID 89022753
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
CID 89022752
2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 77107454
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381924
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
CID 88882650
2-(4-cyano-6,8-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58409525
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 151263613) is 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NUWFDPVVMKPDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5S2/c1-6-10(12(19)20)24-11(18-6)7-2-3-9(8(4-7)5-17)23-25(21,22)13(14,15)16/h2-4H,1H3,(H,19,20).
What are the key properties of 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 392.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 151263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).