ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate

C13H17N3O4S — CID 37258614

IUPACethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C13H17N3O4S/c1-2-20-10(17)4-3-5-14-11(18)9-8-15-13-16(12(9)19)6-7-21-13/h8H,2-7H2,1H3,(H,14,18)
InChIKeyYSDIYZZIYOGLJL-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.42
Rot. Bonds6

About ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate

ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate (PubChem CID 37258614) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
PubChem CID37258614
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C13H17N3O4S/c1-2-20-10(17)4-3-5-14-11(18)9-8-15-13-16(12(9)19)6-7-21-13/h8H,2-7H2,1H3,(H,14,18)
InChIKeyYSDIYZZIYOGLJL-UHFFFAOYSA-N
XLogP0.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate (CID 37258614) is ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
The InChIKey is YSDIYZZIYOGLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-20-10(17)4-3-5-14-11(18)9-8-15-13-16(12(9)19)6-7-21-13/h8H,2-7H2,1H3,(H,14,18).
What are the key properties of ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate?
ethyl 4-[(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 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoate is sourced from PubChem (CID 37258614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).