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

C22H17ClN4O3S — CID 50918005

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 50918005) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-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-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• PubChem CID: 50918005
• Molecular Formula: C22H17ClN4O3S
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.07
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• SMILES: CC1=NOC(c2cccc(-c3c([O-])[n+](Cc4cnc(Cl)s4)c4ccccn4c3=O)c2)C1
• InChI: InChI=1S/C22H17ClN4O3S/c1-13-9-17(30-25-13)14-5-4-6-15(10-14)19-20(28)26-8-3-2-7-18(26)27(21(19)29)12-16-11-24-22(23)31-16/h2-8,10-11,17H,9,12H2,1H3
• InChIKey: GQQPHPQNRWKRDW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 82.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.92
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-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-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 50918005) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-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-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-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-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is CC1=NOC(c2cccc(-c3c([O-])[n+](Cc4cnc(Cl)s4)c4ccccn4c3=O)c2)C1.

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

The InChIKey is GQQPHPQNRWKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-13-9-17(30-25-13)14-5-4-6-15(10-14)19-20(28)26-8-3-2-7-18(26)27(21(19)29)12-16-11-24-22(23)31-16/h2-8,10-11,17H,9,12H2,1H3.

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 452.92 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 50918005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).