1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate

C19H16F3N3O4S — CID 88522810

IUPAC1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate
SMILESCCC(OC(C)=O)c1[nH]c2c(C)c(F)c(F)c(F)c2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C19H16F3N3O4S/c1-4-9(29-8(3)26)16-11(18(28)25-19-23-5-6-30-19)17(27)10-13(21)14(22)12(20)7(2)15(10)24-16/h5-6,9H,4H2,1-3H3,(H,24,27)(H,23,25,28)
InChIKeyLKACIXFZTFUIMA-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.98
Rot. Bonds5

About 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate

1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate (PubChem CID 88522810) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate.

Molecular Properties

Compound Name1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate
PubChem CID88522810
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate
SMILESCCC(OC(C)=O)c1[nH]c2c(C)c(F)c(F)c(F)c2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C19H16F3N3O4S/c1-4-9(29-8(3)26)16-11(18(28)25-19-23-5-6-30-19)17(27)10-13(21)14(22)12(20)7(2)15(10)24-16/h5-6,9H,4H2,1-3H3,(H,24,27)(H,23,25,28)
InChIKeyLKACIXFZTFUIMA-UHFFFAOYSA-N
XLogP3.98
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate?
The IUPAC name of 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate (CID 88522810) is 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate.
What is the SMILES notation for 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate?
The canonical SMILES for 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate is CCC(OC(C)=O)c1[nH]c2c(C)c(F)c(F)c(F)c2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate?
The InChIKey is LKACIXFZTFUIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-4-9(29-8(3)26)16-11(18(28)25-19-23-5-6-30-19)17(27)10-13(21)14(22)12(20)7(2)15(10)24-16/h5-6,9H,4H2,1-3H3,(H,24,27)(H,23,25,28).
What are the key properties of 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate?
1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate has a molecular weight of 439.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate is sourced from PubChem (CID 88522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).