1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate

C20H18F3N3O4S — CID 10411590

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate
SMILESCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C20H18F3N3O4S/c1-3-12(30-13(27)4-2)16-14(18(29)26-19-24-8-9-31-19)17(28)10-6-5-7-11(15(10)25-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyBSKWKFRABGXDBW-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate (PubChem CID 10411590) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate
PubChem CID10411590
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate
SMILESCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C20H18F3N3O4S/c1-3-12(30-13(27)4-2)16-14(18(29)26-19-24-8-9-31-19)17(28)10-6-5-7-11(15(10)25-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyBSKWKFRABGXDBW-UHFFFAOYSA-N
XLogP4.66
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate (CID 10411590) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate is CCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate?
The InChIKey is BSKWKFRABGXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-3-12(30-13(27)4-2)16-14(18(29)26-19-24-8-9-31-19)17(28)10-6-5-7-11(15(10)25-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate has a molecular weight of 453.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate is sourced from PubChem (CID 10411590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).