1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C26H16ClF4N3O3S — CID 140640967

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 140640967) has the molecular formula C26H16ClF4N3O3S and a molecular weight of 561.94 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• PubChem CID: 140640967
• Molecular Formula: C26H16ClF4N3O3S
• Molecular Weight: 561.94 g/mol
• Exact Mass: 561.05
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• SMILES: Cc1cccn2c(=O)c(-c3cccc(-c4cc(OC(F)(F)F)ccc4F)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12
• InChI: InChI=1S/C26H16ClF4N3O3S/c1-14-4-3-9-33-22(14)34(13-18-12-32-25(27)38-18)24(36)21(23(33)35)16-6-2-5-15(10-16)19-11-17(7-8-20(19)28)37-26(29,30)31/h2-12H,13H2,1H3
• InChIKey: SKVHDRHXPWSAJK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 140640967) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is Cc1cccn2c(=O)c(-c3cccc(-c4cc(OC(F)(F)F)ccc4F)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12.

What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

The InChIKey is SKVHDRHXPWSAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF4N3O3S/c1-14-4-3-9-33-22(14)34(13-18-12-32-25(27)38-18)24(36)21(23(33)35)16-6-2-5-15(10-16)19-11-17(7-8-20(19)28)37-26(29,30)31/h2-12H,13H2,1H3.

What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 561.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 140640967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).