methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

C16H18N2O4S — CID 3563300

IUPACmethyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21
InChIInChI=1S/C16H18N2O4S/c1-10-4-3-5-11(6-10)7-17-8-13(19)18-12(14(17)20)9-23-15(18)16(21)22-2/h3-6,12,15H,7-9H2,1-2H3
InChIKeyNOMFNFCRRZSOPC-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.78
Rot. Bonds3

About methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (PubChem CID 3563300) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
PubChem CID3563300
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21
InChIInChI=1S/C16H18N2O4S/c1-10-4-3-5-11(6-10)7-17-8-13(19)18-12(14(17)20)9-23-15(18)16(21)22-2/h3-6,12,15H,7-9H2,1-2H3
InChIKeyNOMFNFCRRZSOPC-UHFFFAOYSA-N
XLogP0.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (CID 3563300) is methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is COC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21.
What is the InChIKey of methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The InChIKey is NOMFNFCRRZSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-4-3-5-11(6-10)7-17-8-13(19)18-12(14(17)20)9-23-15(18)16(21)22-2/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-methylphenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is sourced from PubChem (CID 3563300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).