1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C19H17FN2OS — CID 55589450

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H17FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3
InChIKeyLIVKJCXUALTNQP-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.30
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 55589450) has the molecular formula C19H17FN2OS and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID55589450
Molecular FormulaC19H17FN2OS
Molecular Weight340.42 g/mol
Exact Mass340.10
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H17FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3
InChIKeyLIVKJCXUALTNQP-UHFFFAOYSA-N
XLogP4.30
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 95975011
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31960878
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 86905280
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 47029756
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 113211353

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 55589450) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is LIVKJCXUALTNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 340.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 55589450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).