8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one

C22H12F3N3O4S2 — CID 156811590

About 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one

8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one (PubChem CID 156811590) has the molecular formula C22H12F3N3O4S2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one
• PubChem CID: 156811590
• Molecular Formula: C22H12F3N3O4S2
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.02
• IUPAC Name: 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one
• SMILES: COc1ccnc2c(=O)n(-c3nc4ccc(Oc5ccccc5C(F)(F)F)cc4s3)c(=S)oc12
• InChI: InChI=1S/C22H12F3N3O4S2/c1-30-15-8-9-26-17-18(15)32-21(33)28(19(17)29)20-27-13-7-6-11(10-16(13)34-20)31-14-5-3-2-4-12(14)22(23,24)25/h2-10H,1H3
• InChIKey: SAYQYNQVWXAPNZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 79.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one?

The IUPAC name of 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one (CID 156811590) is 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one.

What is the SMILES notation for 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one?

The canonical SMILES for 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one is COc1ccnc2c(=O)n(-c3nc4ccc(Oc5ccccc5C(F)(F)F)cc4s3)c(=S)oc12.

What is the InChIKey of 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one?

The InChIKey is SAYQYNQVWXAPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O4S2/c1-30-15-8-9-26-17-18(15)32-21(33)28(19(17)29)20-27-13-7-6-11(10-16(13)34-20)31-14-5-3-2-4-12(14)22(23,24)25/h2-10H,1H3.

What are the key properties of 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one?

8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one has a molecular weight of 503.48 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 156811590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).