4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C14H14FNO6S — CID 131963906

IUPAC4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1C(=O)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H14FNO6S/c15-9-1-2-11-8(5-9)6-12(22-11)13(17)16-3-4-23(20,21)7-10(16)14(18)19/h1-2,5,10,12H,3-4,6-7H2,(H,18,19)
InChIKeyIGWJTQSKEXUTMA-UHFFFAOYSA-N
MW343.33 g/mol
LogP-0.16
Rot. Bonds2

About 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 131963906) has the molecular formula C14H14FNO6S and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID131963906
Molecular FormulaC14H14FNO6S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Name4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1C(=O)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H14FNO6S/c15-9-1-2-11-8(5-9)6-12(22-11)13(17)16-3-4-23(20,21)7-10(16)14(18)19/h1-2,5,10,12H,3-4,6-7H2,(H,18,19)
InChIKeyIGWJTQSKEXUTMA-UHFFFAOYSA-N
XLogP-0.16
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 131963906) is 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCN1C(=O)C1Cc2cc(F)ccc2O1.
What is the InChIKey of 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is IGWJTQSKEXUTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO6S/c15-9-1-2-11-8(5-9)6-12(22-11)13(17)16-3-4-23(20,21)7-10(16)14(18)19/h1-2,5,10,12H,3-4,6-7H2,(H,18,19).
What are the key properties of 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 131963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).