5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

C14H8ClF3N4O3S — CID 59001467

IUPAC5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESO=C(Nc1nc2c(s1)c(C(=O)O)nn2CC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C14H8ClF3N4O3S/c15-7-3-1-2-6(4-7)11(23)20-13-19-10-9(26-13)8(12(24)25)21-22(10)5-14(16,17)18/h1-4H,5H2,(H,24,25)(H,19,20,23)
InChIKeyPTMGXQCMFYDPPD-UHFFFAOYSA-N
MW404.76 g/mol
LogP3.66
Rot. Bonds4

About 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (PubChem CID 59001467) has the molecular formula C14H8ClF3N4O3S and a molecular weight of 404.76 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
PubChem CID59001467
Molecular FormulaC14H8ClF3N4O3S
Molecular Weight404.76 g/mol
Exact Mass404.00
IUPAC Name5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESO=C(Nc1nc2c(s1)c(C(=O)O)nn2CC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C14H8ClF3N4O3S/c15-7-3-1-2-6(4-7)11(23)20-13-19-10-9(26-13)8(12(24)25)21-22(10)5-14(16,17)18/h1-4H,5H2,(H,24,25)(H,19,20,23)
InChIKeyPTMGXQCMFYDPPD-UHFFFAOYSA-N
XLogP3.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (CID 59001467) is 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is O=C(Nc1nc2c(s1)c(C(=O)O)nn2CC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The InChIKey is PTMGXQCMFYDPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4O3S/c15-7-3-1-2-6(4-7)11(23)20-13-19-10-9(26-13)8(12(24)25)21-22(10)5-14(16,17)18/h1-4H,5H2,(H,24,25)(H,19,20,23).
What are the key properties of 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid has a molecular weight of 404.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 59001467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).