(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

C16H13FN2O2S — CID 122551145

IUPAC(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESC[C@H]1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21
InChIInChI=1S/C16H13FN2O2S/c1-9-13-6-10(2-5-16(13)22(20,21)19-9)14-8-18-15-7-11(17)3-4-12(14)15/h2-9,18-19H,1H3/t9-/m1/s1
InChIKeyZMCRNPLKPSLLOS-SECBINFHSA-N
MW316.36 g/mol
LogP3.33
Rot. Bonds1

About (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 122551145) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
PubChem CID122551145
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESC[C@H]1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21
InChIInChI=1S/C16H13FN2O2S/c1-9-13-6-10(2-5-16(13)22(20,21)19-9)14-8-18-15-7-11(17)3-4-12(14)15/h2-9,18-19H,1H3/t9-/m1/s1
InChIKeyZMCRNPLKPSLLOS-SECBINFHSA-N
XLogP3.33
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (CID 122551145) is (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is C[C@H]1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21.
What is the InChIKey of (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZMCRNPLKPSLLOS-SECBINFHSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-9-13-6-10(2-5-16(13)22(20,21)19-9)14-8-18-15-7-11(17)3-4-12(14)15/h2-9,18-19H,1H3/t9-/m1/s1.
What are the key properties of (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 316.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 122551145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).