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

C13H14FNO5S — CID 80517167

IUPAC2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO5S/c14-10-3-1-9(2-4-10)13(18)15-5-6-21(19,20)8-11(15)7-12(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyRRBWOVYWLWRLDC-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.54
Rot. Bonds3

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

2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80517167) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80517167
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO5S/c14-10-3-1-9(2-4-10)13(18)15-5-6-21(19,20)8-11(15)7-12(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyRRBWOVYWLWRLDC-UHFFFAOYSA-N
XLogP0.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 115496507
2-[4-(5-hydroxypyridine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517291
2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518485
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518587
2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107517193
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 104605984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80517167) is 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RRBWOVYWLWRLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c14-10-3-1-9(2-4-10)13(18)15-5-6-21(19,20)8-11(15)7-12(16)17/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 315.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80517167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).