2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H12ClNO6S — CID 80518485

IUPAC2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(Cl)o1
InChIInChI=1S/C11H12ClNO6S/c12-9-2-1-8(19-9)11(16)13-3-4-20(17,18)6-7(13)5-10(14)15/h1-2,7H,3-6H2,(H,14,15)
InChIKeyROCVLMUTYKYLHI-UHFFFAOYSA-N
MW321.74 g/mol
LogP0.65
Rot. Bonds3

About 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518485) has the molecular formula C11H12ClNO6S and a molecular weight of 321.74 g/mol. Its IUPAC name is 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518485
Molecular FormulaC11H12ClNO6S
Molecular Weight321.74 g/mol
Exact Mass321.01
IUPAC Name2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(Cl)o1
InChIInChI=1S/C11H12ClNO6S/c12-9-2-1-8(19-9)11(16)13-3-4-20(17,18)6-7(13)5-10(14)15/h1-2,7H,3-6H2,(H,14,15)
InChIKeyROCVLMUTYKYLHI-UHFFFAOYSA-N
XLogP0.65
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107517193
2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517292
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-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
(5-chlorofuran-2-yl)-[2-(chloromethyl)piperidin-1-yl]methanone
CID 106689862
2-[4-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83233588
2-[4-(5-hydroxypyridine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517291
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518485) is 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(Cl)o1.
What is the InChIKey of 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ROCVLMUTYKYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6S/c12-9-2-1-8(19-9)11(16)13-3-4-20(17,18)6-7(13)5-10(14)15/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 321.74 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).