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

C11H15NO5S — CID 80519596

IUPAC2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1Cc1ccco1
InChIInChI=1S/C11H15NO5S/c13-11(14)6-9-8-18(15,16)5-3-12(9)7-10-2-1-4-17-10/h1-2,4,9H,3,5-8H2,(H,13,14)
InChIKeyRXJYJYGGVNBOAV-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.35
Rot. Bonds4

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

2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519596) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519596
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1Cc1ccco1
InChIInChI=1S/C11H15NO5S/c13-11(14)6-9-8-18(15,16)5-3-12(9)7-10-2-1-4-17-10/h1-2,4,9H,3,5-8H2,(H,13,14)
InChIKeyRXJYJYGGVNBOAV-UHFFFAOYSA-N
XLogP0.35
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
2-[4-[(4-methylsulfanylphenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516540
2-[4-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83233588
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-[4-[(2-bromo-5-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520580
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639
2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520299
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011250
2-[4-(cyclobutylmethyl)-1-(furan-2-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284219
(2R,3S)-1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96615458
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519596) is 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1Cc1ccco1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RXJYJYGGVNBOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c13-11(14)6-9-8-18(15,16)5-3-12(9)7-10-2-1-4-17-10/h1-2,4,9H,3,5-8H2,(H,13,14).
What are the key properties of 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 273.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).