methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate

C12H13N3O4S — CID 53019399

IUPACmethyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1c(C)nc2scc(C)n2c1=O
InChIInChI=1S/C12H13N3O4S/c1-6-5-20-12-13-7(2)10(11(18)15(6)12)14-8(16)4-9(17)19-3/h5H,4H2,1-3H3,(H,14,16)
InChIKeyLEGNGHSMSZPLNK-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.87
Rot. Bonds3

About methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate

methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate (PubChem CID 53019399) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate
PubChem CID53019399
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1c(C)nc2scc(C)n2c1=O
InChIInChI=1S/C12H13N3O4S/c1-6-5-20-12-13-7(2)10(11(18)15(6)12)14-8(16)4-9(17)19-3/h5H,4H2,1-3H3,(H,14,16)
InChIKeyLEGNGHSMSZPLNK-UHFFFAOYSA-N
XLogP0.87
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate (CID 53019399) is methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate is COC(=O)CC(=O)Nc1c(C)nc2scc(C)n2c1=O.
What is the InChIKey of methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate?
The InChIKey is LEGNGHSMSZPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-6-5-20-12-13-7(2)10(11(18)15(6)12)14-8(16)4-9(17)19-3/h5H,4H2,1-3H3,(H,14,16).
What are the key properties of methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate?
methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate has a molecular weight of 295.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 53019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).