1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one

C26H18F3N3O3S — CID 144759127

IUPAC1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C26H18F3N3O3S/c1-34-23-15-17(16-3-2-4-19(13-16)26(27,28)29)5-8-22(23)32-21-9-7-20(14-18(21)6-10-25(32)33)36-31-24-11-12-35-30-24/h2-15H,1H3,(H,30,31)
InChIKeyUNMQZZFRBQVXPJ-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.79
Rot. Bonds6

About 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one

1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (PubChem CID 144759127) has the molecular formula C26H18F3N3O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
PubChem CID144759127
Molecular FormulaC26H18F3N3O3S
Molecular Weight509.51 g/mol
Exact Mass509.10
IUPAC Name1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21
InChIInChI=1S/C26H18F3N3O3S/c1-34-23-15-17(16-3-2-4-19(13-16)26(27,28)29)5-8-22(23)32-21-9-7-20(14-18(21)6-10-25(32)33)36-31-24-11-12-35-30-24/h2-15H,1H3,(H,30,31)
InChIKeyUNMQZZFRBQVXPJ-UHFFFAOYSA-N
XLogP6.79
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
CID 144759118
1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
CID 144758986
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
CID 160548159
(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 139531206
1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)amino]sulfanylquinolin-2-one
CID 145336968
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497804
1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497881
1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497840
[1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxoquinolin-6-yl] thiohypochlorite
CID 144758982
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
CID 139531048

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The IUPAC name of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one (CID 144759127) is 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one.
What is the SMILES notation for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The canonical SMILES for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(SNc3ccon3)ccc21.
What is the InChIKey of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
The InChIKey is UNMQZZFRBQVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3S/c1-34-23-15-17(16-3-2-4-19(13-16)26(27,28)29)5-8-22(23)32-21-9-7-20(14-18(21)6-10-25(32)33)36-31-24-11-12-35-30-24/h2-15H,1H3,(H,30,31).
What are the key properties of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one?
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one has a molecular weight of 509.51 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one is sourced from PubChem (CID 144759127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).