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

C12H17NO5S — CID 80519616

IUPAC2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccc(CN2CCS(=O)(=O)CC2CC(=O)O)o1
InChIInChI=1S/C12H17NO5S/c1-9-2-3-11(18-9)7-13-4-5-19(16,17)8-10(13)6-12(14)15/h2-3,10H,4-8H2,1H3,(H,14,15)
InChIKeyACHPXTZRAQMNBM-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.66
Rot. Bonds4

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

2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519616) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519616
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccc(CN2CCS(=O)(=O)CC2CC(=O)O)o1
InChIInChI=1S/C12H17NO5S/c1-9-2-3-11(18-9)7-13-4-5-19(16,17)8-10(13)6-12(14)15/h2-3,10H,4-8H2,1H3,(H,14,15)
InChIKeyACHPXTZRAQMNBM-UHFFFAOYSA-N
XLogP0.66
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519596
2-[1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl]acetic acid
CID 54899724
2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520299
5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 102884412
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-propylpiperazin-2-yl]acetic acid
CID 110284244
2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid
CID 110284248
2-[4-[(2-bromo-5-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519616) is 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1ccc(CN2CCS(=O)(=O)CC2CC(=O)O)o1.
What is the InChIKey of 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ACHPXTZRAQMNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-2-3-11(18-9)7-13-4-5-19(16,17)8-10(13)6-12(14)15/h2-3,10H,4-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).