(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C13H16N4O4S2 — CID 8579870

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N4O4S2/c1-22-4-2-9(16-12(14)20)11(19)21-7-8-6-10(18)17-3-5-23-13(17)15-8/h3,5-6,9H,2,4,7H2,1H3,(H3,14,16,20)/t9-/m0/s1
InChIKeyDIDHVBZFLAENTL-VIFPVBQESA-N
MW356.43 g/mol
LogP0.59
Rot. Bonds7

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579870) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579870
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N4O4S2/c1-22-4-2-9(16-12(14)20)11(19)21-7-8-6-10(18)17-3-5-23-13(17)15-8/h3,5-6,9H,2,4,7H2,1H3,(H3,14,16,20)/t9-/m0/s1
InChIKeyDIDHVBZFLAENTL-VIFPVBQESA-N
XLogP0.59
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8421541
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8421542
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579872
Ethyl 2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]propanoate
CID 48187669
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 51109431
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate
CID 51641223
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-acetamido-3-methylbutanoate
CID 51641224
Ethyl 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoate
CID 64143263

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579870) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is DIDHVBZFLAENTL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-22-4-2-9(16-12(14)20)11(19)21-7-8-6-10(18)17-3-5-23-13(17)15-8/h3,5-6,9H,2,4,7H2,1H3,(H3,14,16,20)/t9-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 356.43 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).