ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

C16H13F3N4O3S — CID 59001289

IUPACethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(C)=O)sc12
InChIInChI=1S/C16H13F3N4O3S/c1-3-26-14(25)11-12-13(21-15(27-12)20-8(2)24)23(22-11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,21,24)
InChIKeyLMBJKQHZMJMHDG-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.64
Rot. Bonds4

About ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 59001289) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID59001289
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Nameethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(C)=O)sc12
InChIInChI=1S/C16H13F3N4O3S/c1-3-26-14(25)11-12-13(21-15(27-12)20-8(2)24)23(22-11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,21,24)
InChIKeyLMBJKQHZMJMHDG-UHFFFAOYSA-N
XLogP3.64
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 59001289) is ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(C)=O)sc12.
What is the InChIKey of ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is LMBJKQHZMJMHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-3-26-14(25)11-12-13(21-15(27-12)20-8(2)24)23(22-11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 59001289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).