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

C24H22F4N4O4S — CID 145336968

About 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

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 (PubChem CID 145336968) has the molecular formula C24H22F4N4O4S and a molecular weight of 538.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145336968
• Molecular Formula: C24H22F4N4O4S
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.13
• IUPAC Name: 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
• SMILES: COc1cc(CC(C)(C)C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(SN(O)Nc3ccon3)ccc21
• InChI: InChI=1S/C24H22F4N4O4S/c1-23(2,24(26,27)28)13-15-11-20(35-3)19(12-17(15)25)31-18-6-5-16(10-14(18)4-7-22(31)33)37-32(34)29-21-8-9-36-30-21/h4-12,34H,13H2,1-3H3,(H,29,30)
• InChIKey: DBZCTHSOTPCYOP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 92.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(CC(C)(C)C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(SN(O)Nc3ccon3)ccc21.

What is the InChIKey of 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?

The InChIKey is DBZCTHSOTPCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O4S/c1-23(2,24(26,27)28)13-15-11-20(35-3)19(12-17(15)25)31-18-6-5-16(10-14(18)4-7-22(31)33)37-32(34)29-21-8-9-36-30-21/h4-12,34H,13H2,1-3H3,(H,29,30).

What are the key properties of 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?

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 has a molecular weight of 538.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145336968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).