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

C19H14Cl2N3O3S+ — CID 67497997

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1ccc(Cl)cc1-c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn2c1=O
InChIInChI=1S/C19H13Cl2N3O3S/c1-27-14-6-5-11(20)8-13(14)16-17(25)23-7-3-2-4-15(23)24(18(16)26)10-12-9-22-19(21)28-12/h2-9H,10H2,1H3/p+1
InChIKeyFKTNVHKKWZIRMS-UHFFFAOYSA-O
MW435.31 g/mol
LogP3.78
Rot. Bonds4

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

3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 67497997) has the molecular formula C19H14Cl2N3O3S+ and a molecular weight of 435.31 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID67497997
Molecular FormulaC19H14Cl2N3O3S+
Molecular Weight435.31 g/mol
Exact Mass434.01
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1ccc(Cl)cc1-c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn2c1=O
InChIInChI=1S/C19H13Cl2N3O3S/c1-27-14-6-5-11(20)8-13(14)16-17(25)23-7-3-2-4-15(23)24(18(16)26)10-12-9-22-19(21)28-12/h2-9H,10H2,1H3/p+1
InChIKeyFKTNVHKKWZIRMS-UHFFFAOYSA-O
XLogP3.78
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 67497997) is 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is COc1ccc(Cl)cc1-c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn2c1=O.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is FKTNVHKKWZIRMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13Cl2N3O3S/c1-27-14-6-5-11(20)8-13(14)16-17(25)23-7-3-2-4-15(23)24(18(16)26)10-12-9-22-19(21)28-12/h2-9H,10H2,1H3/p+1.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 435.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 67497997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).