(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid

C11H12FNO4S — CID 170334072

IUPAC(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid
SMILESCN1Cc2ccc(C(=O)O)cc2S(=O)(=O)[C@H](F)C1
InChIInChI=1S/C11H12FNO4S/c1-13-5-8-3-2-7(11(14)15)4-9(8)18(16,17)10(12)6-13/h2-4,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyYBEXXCCBCXGAMF-JTQLQIEISA-N
MW273.28 g/mol
LogP0.90
Rot. Bonds1

About (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid

(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid (PubChem CID 170334072) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid
PubChem CID170334072
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid
SMILESCN1Cc2ccc(C(=O)O)cc2S(=O)(=O)[C@H](F)C1
InChIInChI=1S/C11H12FNO4S/c1-13-5-8-3-2-7(11(14)15)4-9(8)18(16,17)10(12)6-13/h2-4,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyYBEXXCCBCXGAMF-JTQLQIEISA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid with MolForge

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Related Compounds

11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid
CID 70648140
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 23297695
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951
(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid
CID 170334219
(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid
CID 170333987
1,2-dimethyl-3H-indazole-5-carboxylic acid
CID 86308105
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
benzoic acid;1,4-dimethylpiperazine
CID 166460840
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid?
The IUPAC name of (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid (CID 170334072) is (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid.
What is the SMILES notation for (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid?
The canonical SMILES for (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid is CN1Cc2ccc(C(=O)O)cc2S(=O)(=O)[C@H](F)C1.
What is the InChIKey of (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid?
The InChIKey is YBEXXCCBCXGAMF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-13-5-8-3-2-7(11(14)15)4-9(8)18(16,17)10(12)6-13/h2-4,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid?
(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 170334072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).