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

C19H16F3N3O4S — CID 70450695

IUPAC[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate
SMILESCCC(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)N(CC)c1nccs1
InChIInChI=1S/C19H16F3N3O4S/c1-3-12(26)29-16-13(17(28)25(4-2)18-23-8-9-30-18)15(27)10-6-5-7-11(14(10)24-16)19(20,21)22/h5-9H,3-4H2,1-2H3,(H,24,27)
InChIKeyXOMGPHMUVSDQBT-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.99
Rot. Bonds5

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

[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate (PubChem CID 70450695) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate.

Molecular Properties

Compound Name[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate
PubChem CID70450695
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate
SMILESCCC(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)N(CC)c1nccs1
InChIInChI=1S/C19H16F3N3O4S/c1-3-12(26)29-16-13(17(28)25(4-2)18-23-8-9-30-18)15(27)10-6-5-7-11(14(10)24-16)19(20,21)22/h5-9H,3-4H2,1-2H3,(H,24,27)
InChIKeyXOMGPHMUVSDQBT-UHFFFAOYSA-N
XLogP3.99
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate?
The IUPAC name of [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate (CID 70450695) is [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate.
What is the SMILES notation for [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate?
The canonical SMILES for [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate is CCC(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)N(CC)c1nccs1.
What is the InChIKey of [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate?
The InChIKey is XOMGPHMUVSDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-3-12(26)29-16-13(17(28)25(4-2)18-23-8-9-30-18)15(27)10-6-5-7-11(14(10)24-16)19(20,21)22/h5-9H,3-4H2,1-2H3,(H,24,27).
What are the key properties of [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate?
[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate has a molecular weight of 439.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate is sourced from PubChem (CID 70450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).