(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

C19H15N3O3S — CID 47009526

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C19H15N3O3S/c23-18-11-13(20-16-7-3-4-10-22(16)18)12-25-19(24)9-8-17-21-14-5-1-2-6-15(14)26-17/h1-7,10-11H,8-9,12H2
InChIKeyNHRKNYKXEZBBAG-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.98
Rot. Bonds5

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 47009526) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID47009526
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C19H15N3O3S/c23-18-11-13(20-16-7-3-4-10-22(16)18)12-25-19(24)9-8-17-21-14-5-1-2-6-15(14)26-17/h1-7,10-11H,8-9,12H2
InChIKeyNHRKNYKXEZBBAG-UHFFFAOYSA-N
XLogP2.98
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate
CID 47009919
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
CID 17471308
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907506
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847035
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 42895383
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805904

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 47009526) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCc1cc(=O)n2ccccc2n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is NHRKNYKXEZBBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-18-11-13(20-16-7-3-4-10-22(16)18)12-25-19(24)9-8-17-21-14-5-1-2-6-15(14)26-17/h1-7,10-11H,8-9,12H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 365.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 47009526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).