7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid

C12H12FNO4S — CID 116532381

IUPAC7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)C2Cc3cc(F)ccc3C2N1
InChIInChI=1S/C12H12FNO4S/c13-7-1-2-8-6(3-7)4-10-11(8)14-9(12(15)16)5-19(10,17)18/h1-3,9-11,14H,4-5H2,(H,15,16)
InChIKeyIUQVRLSKCIQJML-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.26
Rot. Bonds1

About 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid

7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid (PubChem CID 116532381) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
PubChem CID116532381
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)C2Cc3cc(F)ccc3C2N1
InChIInChI=1S/C12H12FNO4S/c13-7-1-2-8-6(3-7)4-10-11(8)14-9(12(15)16)5-19(10,17)18/h1-3,9-11,14H,4-5H2,(H,15,16)
InChIKeyIUQVRLSKCIQJML-UHFFFAOYSA-N
XLogP0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid with MolForge

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Related Compounds

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6-fluoro-3-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
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2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
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CID 118730145
2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 120552476
(1S)-5-fluoro-3-oxo-1,2-dihydroindene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid (CID 116532381) is 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid is O=C(O)C1CS(=O)(=O)C2Cc3cc(F)ccc3C2N1.
What is the InChIKey of 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The InChIKey is IUQVRLSKCIQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c13-7-1-2-8-6(3-7)4-10-11(8)14-9(12(15)16)5-19(10,17)18/h1-3,9-11,14H,4-5H2,(H,15,16).
What are the key properties of 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 116532381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).