5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid

C10H13NO5S — CID 43581655

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C10H13NO5S/c12-10(13)9-2-1-8(16-9)7-11-3-5-17(14,15)6-4-11/h1-2H,3-7H2,(H,12,13)
InChIKeyQPXPWXLKAXMXRT-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.21
Rot. Bonds3

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid

5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 43581655) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
PubChem CID43581655
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C10H13NO5S/c12-10(13)9-2-1-8(16-9)7-11-3-5-17(14,15)6-4-11/h1-2H,3-7H2,(H,12,13)
InChIKeyQPXPWXLKAXMXRT-UHFFFAOYSA-N
XLogP0.21
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 102884412
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
CID 82323103
5-[(4-butan-2-ylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 62772481
5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid
CID 62207067
5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 139348467
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic acid
CID 55053671
5-[(3-hydroxypiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61434674
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 103577076

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid (CID 43581655) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CN2CCS(=O)(=O)CC2)o1.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid?
The InChIKey is QPXPWXLKAXMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-10(13)9-2-1-8(16-9)7-11-3-5-17(14,15)6-4-11/h1-2H,3-7H2,(H,12,13).
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43581655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).