1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C18H12ClFN3O2S+ — CID 68780974

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2ccc(F)cc2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C18H11ClFN3O2S/c19-18-21-9-13(26-18)10-23-14-3-1-2-8-22(14)16(24)15(17(23)25)11-4-6-12(20)7-5-11/h1-9H,10H2/p+1
InChIKeyTZLYXTCAGBXJPW-UHFFFAOYSA-O
MW388.83 g/mol
LogP3.26
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 68780974) has the molecular formula C18H12ClFN3O2S+ and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID68780974
Molecular FormulaC18H12ClFN3O2S+
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2ccc(F)cc2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C18H11ClFN3O2S/c19-18-21-9-13(26-18)10-23-14-3-1-2-8-22(14)16(24)15(17(23)25)11-4-6-12(20)7-5-11/h1-9H,10H2/p+1
InChIKeyTZLYXTCAGBXJPW-UHFFFAOYSA-O
XLogP3.26
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 68780974) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2ccc(F)cc2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is TZLYXTCAGBXJPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11ClFN3O2S/c19-18-21-9-13(26-18)10-23-14-3-1-2-8-22(14)16(24)15(17(23)25)11-4-6-12(20)7-5-11/h1-9H,10H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 388.83 g/mol, XLogP of 3.26, 3 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-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 68780974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).