8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one

C20H14F3N3O2S — CID 91481173

IUPAC8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccccc2C(F)(F)F)[nH]c2c(C(O)Nc3nccs3)cccc12
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)14-7-2-1-4-11(14)15-10-16(27)12-5-3-6-13(17(12)25-15)18(28)26-19-24-8-9-29-19/h1-10,18,28H,(H,24,26)(H,25,27)
InChIKeyNZYYJUCOVFVUHJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.77
Rot. Bonds4

About 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one

8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one (PubChem CID 91481173) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one
PubChem CID91481173
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccccc2C(F)(F)F)[nH]c2c(C(O)Nc3nccs3)cccc12
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)14-7-2-1-4-11(14)15-10-16(27)12-5-3-6-13(17(12)25-15)18(28)26-19-24-8-9-29-19/h1-10,18,28H,(H,24,26)(H,25,27)
InChIKeyNZYYJUCOVFVUHJ-UHFFFAOYSA-N
XLogP4.77
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2(1-hydroxypropyl)-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline carboxamide
CID 14140557
4-hydroxy-2-(1-hydroxyethyl)-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline-carboxamide
CID 13277152
4-hydroxy-2-hydroxymethyl-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline-carboxamide
CID 13277154
2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 13423095
2-(1-hydroxybutyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 13423097
2-(1-hydroxy-2-methylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 13423098
4-hydroxy-2-(1-hydroxypentyl)-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline-carboxamide
CID 13423099
N-(2-thiazolyl)-4-hydroxy-2-phenylmethyl-8-trifluoromethyl-quinoline-3-carboxamide
CID 14140517
4-oxo-2-phenyl-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 14140518
2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 14140558
2-[cyclohexyl(hydroxy)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 14140559
2-(1,2-dihydroxyethyl)-4-hydroxy-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline carboxamide
CID 13785633

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The IUPAC name of 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one (CID 91481173) is 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one is O=c1cc(-c2ccccc2C(F)(F)F)[nH]c2c(C(O)Nc3nccs3)cccc12.
What is the InChIKey of 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The InChIKey is NZYYJUCOVFVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c21-20(22,23)14-7-2-1-4-11(14)15-10-16(27)12-5-3-6-13(17(12)25-15)18(28)26-19-24-8-9-29-19/h1-10,18,28H,(H,24,26)(H,25,27).
What are the key properties of 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one has a molecular weight of 417.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 91481173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).