6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C22H20N3O3S+ — CID 5071123

IUPAC6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccccc1C1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc[nH+]c3)c(=O)n21
InChIInChI=1S/C22H19N3O3S/c1-13-19(14(2)26)20(16-8-4-5-9-17(16)28-3)25-21(27)18(29-22(25)24-13)11-15-7-6-10-23-12-15/h4-12,20H,1-3H3/p+1
InChIKeyCFXALYKSMGMSHZ-UHFFFAOYSA-O
MW406.49 g/mol
LogP1.65
Rot. Bonds4

About 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5071123) has the molecular formula C22H20N3O3S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID5071123
Molecular FormulaC22H20N3O3S+
Molecular Weight406.49 g/mol
Exact Mass406.12
IUPAC Name6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccccc1C1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc[nH+]c3)c(=O)n21
InChIInChI=1S/C22H19N3O3S/c1-13-19(14(2)26)20(16-8-4-5-9-17(16)28-3)25-21(27)18(29-22(25)24-13)11-15-7-6-10-23-12-15/h4-12,20H,1-3H3/p+1
InChIKeyCFXALYKSMGMSHZ-UHFFFAOYSA-O
XLogP1.65
TPSA74.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290734
(2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1239047
(2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109350
ethyl (2Z,5R)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717236
(2E)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290748
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2199441
ethyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23740023
(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2277350
ethyl (2E,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132276
2-methoxyethyl 2-[(4-tert-butylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3282885
ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23800374
(2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106836

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5071123) is 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccccc1C1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc[nH+]c3)c(=O)n21.
What is the InChIKey of 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is CFXALYKSMGMSHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O3S/c1-13-19(14(2)26)20(16-8-4-5-9-17(16)28-3)25-21(27)18(29-22(25)24-13)11-15-7-6-10-23-12-15/h4-12,20H,1-3H3/p+1.
What are the key properties of 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 406.49 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5071123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).