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

C22H14ClFN3O2S+ — CID 70799376

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one
SMILESO=c1c(-c2ccccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccccc3ccn12
InChIInChI=1S/C22H13ClFN3O2S/c23-22-25-11-14(30-22)12-27-19-15-6-2-1-5-13(15)9-10-26(19)20(28)18(21(27)29)16-7-3-4-8-17(16)24/h1-11H,12H2/p+1
InChIKeySEHIKXPQTVRIQI-UHFFFAOYSA-O
MW438.89 g/mol
LogP4.41
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one (PubChem CID 70799376) has the molecular formula C22H14ClFN3O2S+ and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one
PubChem CID70799376
Molecular FormulaC22H14ClFN3O2S+
Molecular Weight438.89 g/mol
Exact Mass438.05
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one
SMILESO=c1c(-c2ccccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccccc3ccn12
InChIInChI=1S/C22H13ClFN3O2S/c23-22-25-11-14(30-22)12-27-19-15-6-2-1-5-13(15)9-10-26(19)20(28)18(21(27)29)16-7-3-4-8-17(16)24/h1-11H,12H2/p+1
InChIKeySEHIKXPQTVRIQI-UHFFFAOYSA-O
XLogP4.41
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one (CID 70799376) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one is O=c1c(-c2ccccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccccc3ccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one?
The InChIKey is SEHIKXPQTVRIQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H13ClFN3O2S/c23-22-25-11-14(30-22)12-27-19-15-6-2-1-5-13(15)9-10-26(19)20(28)18(21(27)29)16-7-3-4-8-17(16)24/h1-11H,12H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one has a molecular weight of 438.89 g/mol, XLogP of 4.41, 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-(2-fluorophenyl)-2-hydroxypyrimido[2,1-a]isoquinolin-1-ium-4-one is sourced from PubChem (CID 70799376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).