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

C26H20F3N3O4S — CID 14140563

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
SMILESCCC(OC(=O)/C=C/c1ccccc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C26H20F3N3O4S/c1-2-18(36-19(33)12-11-15-7-4-3-5-8-15)22-20(24(35)32-25-30-13-14-37-25)23(34)16-9-6-10-17(21(16)31-22)26(27,28)29/h3-14,18H,2H2,1H3,(H,31,34)(H,30,32,35)/b12-11+
InChIKeyFIYBDGDHQKAAGT-VAWYXSNFSA-N
MW527.52 g/mol
LogP5.96
Rot. Bonds7

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

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate (PubChem CID 14140563) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
PubChem CID14140563
Molecular FormulaC26H20F3N3O4S
Molecular Weight527.52 g/mol
Exact Mass527.11
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
SMILESCCC(OC(=O)/C=C/c1ccccc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C26H20F3N3O4S/c1-2-18(36-19(33)12-11-15-7-4-3-5-8-15)22-20(24(35)32-25-30-13-14-37-25)23(34)16-9-6-10-17(21(16)31-22)26(27,28)29/h3-14,18H,2H2,1H3,(H,31,34)(H,30,32,35)/b12-11+
InChIKeyFIYBDGDHQKAAGT-VAWYXSNFSA-N
XLogP5.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate
CID 151079146
tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 57117364
1-[5,6,7-trifluoro-8-methyl-4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-1H-quinolin-2-yl]propyl acetate
CID 88522810
[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate
CID 70450695
4-oxo-N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-1H-quinoline-8-carboxamide
CID 45254742
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
N-(1,3-oxazol-2-yl)-4-oxo-2,8-bis(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 14140555
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
4-oxo-N-propyl-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 70463970
N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 70462074
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
CID 88598154

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 (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate (CID 14140563) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate is CCC(OC(=O)/C=C/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 (E)-3-phenylprop-2-enoate?
The InChIKey is FIYBDGDHQKAAGT-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c1-2-18(36-19(33)12-11-15-7-4-3-5-8-15)22-20(24(35)32-25-30-13-14-37-25)23(34)16-9-6-10-17(21(16)31-22)26(27,28)29/h3-14,18H,2H2,1H3,(H,31,34)(H,30,32,35)/b12-11+.
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate has a molecular weight of 527.52 g/mol, XLogP of 5.96, 7 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 (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 14140563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).