5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid

C12H15NO6S — CID 104517743

IUPAC5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H15NO6S/c14-11(10-3-1-2-6-20(10,17)18)13-7-8-4-5-9(19-8)12(15)16/h4-5,10H,1-3,6-7H2,(H,13,14)(H,15,16)
InChIKeySFOBAQSSTRDTOH-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.56
Rot. Bonds4

About 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 104517743) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID104517743
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H15NO6S/c14-11(10-3-1-2-6-20(10,17)18)13-7-8-4-5-9(19-8)12(15)16/h4-5,10H,1-3,6-7H2,(H,13,14)(H,15,16)
InChIKeySFOBAQSSTRDTOH-UHFFFAOYSA-N
XLogP0.56
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
5-[[[(2R)-piperidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 104914288
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
5-[[[(2R,4R)-2-methyloxane-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129467906
5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 63317622
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
5-[[[2-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246233
5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 90653945
5-[[[2-(4-phenylcyclohexyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246162

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 104517743) is 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)C2CCCCS2(=O)=O)o1.
What is the InChIKey of 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is SFOBAQSSTRDTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c14-11(10-3-1-2-6-20(10,17)18)13-7-8-4-5-9(19-8)12(15)16/h4-5,10H,1-3,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 104517743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).