2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid

C11H13N3O6S — CID 80516856

IUPAC2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C11H13N3O6S/c15-9-5-12-8(4-13-9)11(18)14-1-2-21(19,20)6-7(14)3-10(16)17/h4-5,7H,1-3,6H2,(H,13,15)(H,16,17)
InChIKeyRVTDIJDCHBWTJQ-UHFFFAOYSA-N
MW315.31 g/mol
LogP-1.52
Rot. Bonds3

About 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516856) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516856
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C11H13N3O6S/c15-9-5-12-8(4-13-9)11(18)14-1-2-21(19,20)6-7(14)3-10(16)17/h4-5,7H,1-3,6H2,(H,13,15)(H,16,17)
InChIKeyRVTDIJDCHBWTJQ-UHFFFAOYSA-N
XLogP-1.52
TPSA137.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 80516856) is 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)cn1.
What is the InChIKey of 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RVTDIJDCHBWTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-9-5-12-8(4-13-9)11(18)14-1-2-21(19,20)6-7(14)3-10(16)17/h4-5,7H,1-3,6H2,(H,13,15)(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 315.31 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).