amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate

C13H10F3N3O3S — CID 90064416

IUPACamino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
SMILESC[C@@H]1CSc2c(C(=O)ON)c(=O)c3c(N)c(F)c(F)c(F)c3n21
InChIInChI=1S/C13H10F3N3O3S/c1-3-2-23-12-5(13(21)22-18)11(20)4-9(17)7(15)6(14)8(16)10(4)19(3)12/h3H,2,17-18H2,1H3/t3-/m1/s1
InChIKeySTPZZQFUFGWGEU-GSVOUGTGSA-N
MW345.30 g/mol
LogP1.70
Rot. Bonds1

About amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate

amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate (PubChem CID 90064416) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate.

Molecular Properties

Compound Nameamino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
PubChem CID90064416
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Nameamino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
SMILESC[C@@H]1CSc2c(C(=O)ON)c(=O)c3c(N)c(F)c(F)c(F)c3n21
InChIInChI=1S/C13H10F3N3O3S/c1-3-2-23-12-5(13(21)22-18)11(20)4-9(17)7(15)6(14)8(16)10(4)19(3)12/h3H,2,17-18H2,1H3/t3-/m1/s1
InChIKeySTPZZQFUFGWGEU-GSVOUGTGSA-N
XLogP1.70
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?
The IUPAC name of amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate (CID 90064416) is amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate.
What is the SMILES notation for amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?
The canonical SMILES for amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate is C[C@@H]1CSc2c(C(=O)ON)c(=O)c3c(N)c(F)c(F)c(F)c3n21.
What is the InChIKey of amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?
The InChIKey is STPZZQFUFGWGEU-GSVOUGTGSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-3-2-23-12-5(13(21)22-18)11(20)4-9(17)7(15)6(14)8(16)10(4)19(3)12/h3H,2,17-18H2,1H3/t3-/m1/s1.
What are the key properties of amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?
amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate has a molecular weight of 345.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino (1R)-6-amino-7,8,9-trifluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate is sourced from PubChem (CID 90064416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).