methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate

C16H21N3O4S2 — CID 55543940

IUPACmethyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H21N3O4S2/c1-10(2)6-12(15(22)23-3)18-13(20)9-24-8-11-7-14(21)19-4-5-25-16(19)17-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyAZIHEWHHRZRKNX-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.69
Rot. Bonds8

About methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate

methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate (PubChem CID 55543940) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate
PubChem CID55543940
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H21N3O4S2/c1-10(2)6-12(15(22)23-3)18-13(20)9-24-8-11-7-14(21)19-4-5-25-16(19)17-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyAZIHEWHHRZRKNX-UHFFFAOYSA-N
XLogP1.69
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate (CID 55543940) is methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CSCc1cc(=O)n2ccsc2n1.
What is the InChIKey of methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate?
The InChIKey is AZIHEWHHRZRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-10(2)6-12(15(22)23-3)18-13(20)9-24-8-11-7-14(21)19-4-5-25-16(19)17-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate has a molecular weight of 383.50 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 55543940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).