benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate

C18H12F3N3O5S3 — CID 86649593

IUPACbenzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate
SMILESCc1nn2ccsc2c1-c1nc(OS(=O)(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H12F3N3O5S3/c1-10-12(16-24(23-10)7-8-30-16)15-22-14(29-32(26,27)18(19,20)21)13(31-15)17(25)28-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRXFMRTIIBAVJEG-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.41
Rot. Bonds6

About benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate

benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate (PubChem CID 86649593) has the molecular formula C18H12F3N3O5S3 and a molecular weight of 503.51 g/mol. Its IUPAC name is benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate
PubChem CID86649593
Molecular FormulaC18H12F3N3O5S3
Molecular Weight503.51 g/mol
Exact Mass502.99
IUPAC Namebenzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate
SMILESCc1nn2ccsc2c1-c1nc(OS(=O)(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H12F3N3O5S3/c1-10-12(16-24(23-10)7-8-30-16)15-22-14(29-32(26,27)18(19,20)21)13(31-15)17(25)28-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRXFMRTIIBAVJEG-UHFFFAOYSA-N
XLogP4.41
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-1,3-thiazole-5-carboxylic acid
CID 137061238
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate
CID 87319654
4-benzyl-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 66856056
benzyl 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 151760481
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 170548737
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
[1-(difluoromethyl)imidazol-2-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16617523
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate (CID 86649593) is benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate is Cc1nn2ccsc2c1-c1nc(OS(=O)(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate?
The InChIKey is RXFMRTIIBAVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5S3/c1-10-12(16-24(23-10)7-8-30-16)15-22-14(29-32(26,27)18(19,20)21)13(31-15)17(25)28-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate?
benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-methylpyrazolo[5,1-b][1,3]thiazol-7-yl)-4-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).