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

C19H15N3O3S2 — CID 46805904

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCc1cccn2c(=O)cc(COC(=O)CSc3nc4ccccc4s3)nc12
InChIInChI=1S/C19H15N3O3S2/c1-12-5-4-8-22-16(23)9-13(20-18(12)22)10-25-17(24)11-26-19-21-14-6-2-3-7-15(14)27-19/h2-9H,10-11H2,1H3
InChIKeyDFTDEIUCJAWYTM-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.45
Rot. Bonds5

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 46805904) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID46805904
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCc1cccn2c(=O)cc(COC(=O)CSc3nc4ccccc4s3)nc12
InChIInChI=1S/C19H15N3O3S2/c1-12-5-4-8-22-16(23)9-13(20-18(12)22)10-25-17(24)11-26-19-21-14-6-2-3-7-15(14)27-19/h2-9H,10-11H2,1H3
InChIKeyDFTDEIUCJAWYTM-UHFFFAOYSA-N
XLogP3.45
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135739533
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
(2-phenyl-1,3-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 55320792
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730387
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 43023457
2-(2-aminoethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 115022990
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 46805904) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is Cc1cccn2c(=O)cc(COC(=O)CSc3nc4ccccc4s3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is DFTDEIUCJAWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-12-5-4-8-22-16(23)9-13(20-18(12)22)10-25-17(24)11-26-19-21-14-6-2-3-7-15(14)27-19/h2-9H,10-11H2,1H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 397.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 46805904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).