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

C24H18F3N3O4S — CID 14140564

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C24H18F3N3O4S/c1-2-16(34-22(33)13-7-4-3-5-8-13)19-17(21(32)30-23-28-11-12-35-23)20(31)14-9-6-10-15(18(14)29-19)24(25,26)27/h3-12,16H,2H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyQFJHMAJWIGJAAF-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.56
Rot. Bonds6

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

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate (PubChem CID 14140564) has the molecular formula C24H18F3N3O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate
PubChem CID14140564
Molecular FormulaC24H18F3N3O4S
Molecular Weight501.49 g/mol
Exact Mass501.10
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C24H18F3N3O4S/c1-2-16(34-22(33)13-7-4-3-5-8-13)19-17(21(32)30-23-28-11-12-35-23)20(31)14-9-6-10-15(18(14)29-19)24(25,26)27/h3-12,16H,2H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyQFJHMAJWIGJAAF-UHFFFAOYSA-N
XLogP5.56
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.56
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 benzoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate (CID 14140564) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate is CCC(OC(=O)c1ccccc1)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 benzoate?
The InChIKey is QFJHMAJWIGJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4S/c1-2-16(34-22(33)13-7-4-3-5-8-13)19-17(21(32)30-23-28-11-12-35-23)20(31)14-9-6-10-15(18(14)29-19)24(25,26)27/h3-12,16H,2H2,1H3,(H,29,31)(H,28,30,32).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl benzoate has a molecular weight of 501.49 g/mol, XLogP of 5.56, 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 benzoate is sourced from PubChem (CID 14140564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).