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

C10H13N3O6S — CID 80518465

IUPAC2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C10H13N3O6S/c14-8(15)3-6-5-20(18,19)2-1-13(6)9(16)7-4-11-10(17)12-7/h4,6H,1-3,5H2,(H,14,15)(H2,11,12,17)
InChIKeyYJFXZFUPNNABKE-UHFFFAOYSA-N
MW303.30 g/mol
LogP-1.58
Rot. Bonds3

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

2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518465) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518465
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C10H13N3O6S/c14-8(15)3-6-5-20(18,19)2-1-13(6)9(16)7-4-11-10(17)12-7/h4,6H,1-3,5H2,(H,14,15)(H2,11,12,17)
InChIKeyYJFXZFUPNNABKE-UHFFFAOYSA-N
XLogP-1.58
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 80518465) is 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1c[nH]c(=O)[nH]1.
What is the InChIKey of 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YJFXZFUPNNABKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c14-8(15)3-6-5-20(18,19)2-1-13(6)9(16)7-4-11-10(17)12-7/h4,6H,1-3,5H2,(H,14,15)(H2,11,12,17).
What are the key properties of 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 303.30 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).