1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

C24H15Cl3N3O2S+ — CID 175055187

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 175055187) has the molecular formula C24H15Cl3N3O2S+ and a molecular weight of 515.83 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 175055187
• Molecular Formula: C24H15Cl3N3O2S+
• Molecular Weight: 515.83 g/mol
• Exact Mass: 513.99
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2O)[n+](Cc2cnc(Cl)s2)c2ccccn12
• InChI: InChI=1S/C24H14Cl3N3O2S/c25-15-9-14(10-16(26)11-15)21-22(18-5-1-2-6-19(18)31)30(13-17-12-28-24(27)33-17)20-7-3-4-8-29(20)23(21)32/h1-12H,13H2/p+1
• InChIKey: LZWISNQHGFXFCU-UHFFFAOYSA-O
• XLogP: 6.09
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.83
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 175055187) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.

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

The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2O)[n+](Cc2cnc(Cl)s2)c2ccccn12.

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

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

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 515.83 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 175055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).