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

C13H15F2NO4S — CID 80516293

IUPAC2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4S/c14-10-2-1-9(12(15)5-10)7-16-3-4-21(19,20)8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyQZQQEYCBBHPVCX-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.04
Rot. Bonds4

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

2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516293) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516293
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4S/c14-10-2-1-9(12(15)5-10)7-16-3-4-21(19,20)8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyQZQQEYCBBHPVCX-UHFFFAOYSA-N
XLogP1.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-bromo-5-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520580
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519596
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806
2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 104605984
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516293) is 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is QZQQEYCBBHPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-10-2-1-9(12(15)5-10)7-16-3-4-21(19,20)8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 319.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).