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

C21H19N3O3S — CID 46610387

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1ccn2c(=O)cc(COC(=O)CCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C21H19N3O3S/c1-14-9-10-24-18(11-14)22-15(12-20(24)25)13-27-21(26)8-4-7-19-23-16-5-2-3-6-17(16)28-19/h2-3,5-6,9-12H,4,7-8,13H2,1H3
InChIKeyXLWGMJFDMFTLDE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.68
Rot. Bonds6

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 46610387) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID46610387
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1ccn2c(=O)cc(COC(=O)CCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C21H19N3O3S/c1-14-9-10-24-18(11-14)22-15(12-20(24)25)13-27-21(26)8-4-7-19-23-16-5-2-3-6-17(16)28-19/h2-3,5-6,9-12H,4,7-8,13H2,1H3
InChIKeyXLWGMJFDMFTLDE-UHFFFAOYSA-N
XLogP3.68
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate with MolForge

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895886
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 135729983
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46610332
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135697646
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 46610387) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is Cc1ccn2c(=O)cc(COC(=O)CCCc3nc4ccccc4s3)nc2c1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is XLWGMJFDMFTLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-9-10-24-18(11-14)22-15(12-20(24)25)13-27-21(26)8-4-7-19-23-16-5-2-3-6-17(16)28-19/h2-3,5-6,9-12H,4,7-8,13H2,1H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 393.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 46610387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).