methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate

C13H17N3O4S — CID 43408118

IUPACmethyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cnc2n(c1=O)CCS2)C(C)C
InChIInChI=1S/C13H17N3O4S/c1-7(2)9(12(19)20-3)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyKCHFEIRHDDCPMP-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.28
Rot. Bonds4

About methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate

methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate (PubChem CID 43408118) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
PubChem CID43408118
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cnc2n(c1=O)CCS2)C(C)C
InChIInChI=1S/C13H17N3O4S/c1-7(2)9(12(19)20-3)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyKCHFEIRHDDCPMP-UHFFFAOYSA-N
XLogP0.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate 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 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate (CID 43408118) is methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1cnc2n(c1=O)CCS2)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The InChIKey is KCHFEIRHDDCPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7(2)9(12(19)20-3)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,4-5H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate has a molecular weight of 311.36 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate is sourced from PubChem (CID 43408118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).