4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide

C19H11F5N4O4S2 — CID 163756757

About 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide

4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide (PubChem CID 163756757) has the molecular formula C19H11F5N4O4S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide.

Molecular Properties

• Compound Name: 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide
• PubChem CID: 163756757
• Molecular Formula: C19H11F5N4O4S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.01
• IUPAC Name: 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide
• SMILES: Cn1c(=O)[nH]c2scc(CC(=O)[NH+]([O-])c3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)c2c1=O
• InChI: InChI=1S/C19H11F5N4O4S2/c1-27-16(30)12-7(5-33-15(12)26-17(27)31)4-11(29)28(32)18-25-10(6-34-18)8-2-3-9(20)13(14(8)21)19(22,23)24/h2-3,5-6,28H,4H2,1H3,(H,26,31)
• InChIKey: LUSSWMWYZOEPRI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 112.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide?

The IUPAC name of 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide (CID 163756757) is 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide.

What is the SMILES notation for 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide?

The canonical SMILES for 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide is Cn1c(=O)[nH]c2scc(CC(=O)[NH+]([O-])c3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)c2c1=O.

What is the InChIKey of 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide?

The InChIKey is LUSSWMWYZOEPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N4O4S2/c1-27-16(30)12-7(5-33-15(12)26-17(27)31)4-11(29)28(32)18-25-10(6-34-18)8-2-3-9(20)13(14(8)21)19(22,23)24/h2-3,5-6,28H,4H2,1H3,(H,26,31).

What are the key properties of 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide?

4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide has a molecular weight of 518.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-N-[2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetyl]-1,3-thiazol-2-amine oxide is sourced from PubChem (CID 163756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).