4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate

C24H14Cl3N3O2S — CID 175055183

About 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate

4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate (PubChem CID 175055183) has the molecular formula C24H14Cl3N3O2S and a molecular weight of 514.82 g/mol. Its IUPAC name is 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate.

Molecular Properties

• Compound Name: 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate
• PubChem CID: 175055183
• Molecular Formula: C24H14Cl3N3O2S
• Molecular Weight: 514.82 g/mol
• Exact Mass: 512.99
• IUPAC Name: 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate
• SMILES: O=c1c(-c2cc(Cl)cc(Cl)c2)c(-c2ccc([O-])cc2)[n+](Cc2cnc(Cl)s2)c2ccccn12
• InChI: InChI=1S/C24H14Cl3N3O2S/c25-16-9-15(10-17(26)11-16)21-22(14-4-6-18(31)7-5-14)30(13-19-12-28-24(27)33-19)20-3-1-2-8-29(20)23(21)32/h1-12H,13H2
• InChIKey: YYYFDOBFAWXLSC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate?

The IUPAC name of 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate (CID 175055183) is 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate.

What is the SMILES notation for 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate?

The canonical SMILES for 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate is O=c1c(-c2cc(Cl)cc(Cl)c2)c(-c2ccc([O-])cc2)[n+](Cc2cnc(Cl)s2)c2ccccn12.

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

The InChIKey is YYYFDOBFAWXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N3O2S/c25-16-9-15(10-17(26)11-16)21-22(14-4-6-18(31)7-5-14)30(13-19-12-28-24(27)33-19)20-3-1-2-8-29(20)23(21)32/h1-12H,13H2.

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

4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate has a molecular weight of 514.82 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-yl]phenolate is sourced from PubChem (CID 175055183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).