acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid

C15H19N3O6S — CID 154921740

IUPACacetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCC(=O)O.O=C(O)C1COCCN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H15N3O4S.C2H4O2/c17-11-5-10(14-13-16(11)2-4-21-13)7-15-1-3-20-8-9(6-15)12(18)19;1-2(3)4/h2,4-5,9H,1,3,6-8H2,(H,18,19);1H3,(H,3,4)
InChIKeyBSLPRGAUNQFPDG-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.38
Rot. Bonds3

About acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid

acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 154921740) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID154921740
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Nameacetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCC(=O)O.O=C(O)C1COCCN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H15N3O4S.C2H4O2/c17-11-5-10(14-13-16(11)2-4-21-13)7-15-1-3-20-8-9(6-15)12(18)19;1-2(3)4/h2,4-5,9H,1,3,6-8H2,(H,18,19);1H3,(H,3,4)
InChIKeyBSLPRGAUNQFPDG-UHFFFAOYSA-N
XLogP0.38
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid (CID 154921740) is acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid is CC(=O)O.O=C(O)C1COCCN(Cc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is BSLPRGAUNQFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S.C2H4O2/c17-11-5-10(14-13-16(11)2-4-21-13)7-15-1-3-20-8-9(6-15)12(18)19;1-2(3)4/h2,4-5,9H,1,3,6-8H2,(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 154921740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).