(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol

C21H24N2O3S — CID 163563518

IUPAC(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol
SMILESCC[C@H](O)CN1C(C)c2cc(-c3c[nH]c4cc(C)ccc34)ccc2S1(=O)=O
InChIInChI=1S/C21H24N2O3S/c1-4-16(24)12-23-14(3)18-10-15(6-8-21(18)27(23,25)26)19-11-22-20-9-13(2)5-7-17(19)20/h5-11,14,16,22,24H,4,12H2,1-3H3/t14?,16-/m0/s1
InChIKeyFTGYLBKTAGEWLX-WMCAAGNKSA-N
MW384.50 g/mol
LogP3.98
Rot. Bonds4

About (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol

(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol (PubChem CID 163563518) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol
PubChem CID163563518
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol
SMILESCC[C@H](O)CN1C(C)c2cc(-c3c[nH]c4cc(C)ccc34)ccc2S1(=O)=O
InChIInChI=1S/C21H24N2O3S/c1-4-16(24)12-23-14(3)18-10-15(6-8-21(18)27(23,25)26)19-11-22-20-9-13(2)5-7-17(19)20/h5-11,14,16,22,24H,4,12H2,1-3H3/t14?,16-/m0/s1
InChIKeyFTGYLBKTAGEWLX-WMCAAGNKSA-N
XLogP3.98
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol?
The IUPAC name of (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol (CID 163563518) is (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol is CC[C@H](O)CN1C(C)c2cc(-c3c[nH]c4cc(C)ccc34)ccc2S1(=O)=O.
What is the InChIKey of (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol?
The InChIKey is FTGYLBKTAGEWLX-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-16(24)12-23-14(3)18-10-15(6-8-21(18)27(23,25)26)19-11-22-20-9-13(2)5-7-17(19)20/h5-11,14,16,22,24H,4,12H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol?
(2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol has a molecular weight of 384.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-methyl-5-(6-methyl-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]butan-2-ol is sourced from PubChem (CID 163563518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).