5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid

C11H13NO6S — CID 102885555

IUPAC5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C11H13NO6S/c1-7-6-19(16,17)3-2-12(7)10(13)9-4-8(5-18-9)11(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBHUUVTYGHOLPAR-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.24
Rot. Bonds2

About 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid

5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid (PubChem CID 102885555) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
PubChem CID102885555
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C11H13NO6S/c1-7-6-19(16,17)3-2-12(7)10(13)9-4-8(5-18-9)11(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBHUUVTYGHOLPAR-UHFFFAOYSA-N
XLogP0.24
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
5-(2-methyl-4-phenylpyrrolidine-1-carbonyl)furan-3-carboxylic acid
CID 120550364
(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71994586
5-(3,4,5-trimethylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 114539304
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
5-(4-methylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 104606942
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96565371
5-(3,5-dimethylpiperidine-1-carbonyl)furan-3-carboxylic acid
CID 104607104
(3-anilinophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166211961
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883272
(2-hydrazinyl-4-pyridinyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886398

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid (CID 102885555) is 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid is CC1CS(=O)(=O)CCN1C(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid?
The InChIKey is BHUUVTYGHOLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7-6-19(16,17)3-2-12(7)10(13)9-4-8(5-18-9)11(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid?
5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 102885555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).