2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid

C11H13N3O5S — CID 104669846

IUPAC2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccnnc1
InChIInChI=1S/C11H13N3O5S/c15-10(16)5-9-7-20(18,19)4-3-14(9)11(17)8-1-2-12-13-6-8/h1-2,6,9H,3-5,7H2,(H,15,16)
InChIKeyCINGXNUGIHKESK-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.81
Rot. Bonds3

About 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 104669846) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID104669846
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccnnc1
InChIInChI=1S/C11H13N3O5S/c15-10(16)5-9-7-20(18,19)4-3-14(9)11(17)8-1-2-12-13-6-8/h1-2,6,9H,3-5,7H2,(H,15,16)
InChIKeyCINGXNUGIHKESK-UHFFFAOYSA-N
XLogP-0.81
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-hydroxypyridine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517291
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
2-[1-(pyridazine-4-carbonyl)piperidin-2-yl]acetic acid
CID 112640151
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107517193
2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518485
2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 115496507
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518587
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517292
2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107175741

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 104669846) is 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccnnc1.
What is the InChIKey of 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is CINGXNUGIHKESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-10(16)5-9-7-20(18,19)4-3-14(9)11(17)8-1-2-12-13-6-8/h1-2,6,9H,3-5,7H2,(H,15,16).
What are the key properties of 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 299.31 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 104669846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).