6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole

C21H19N3O2S2 — CID 24743700

IUPAC6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4ncsc4c3)c3ccccc23)CC1
InChIInChI=1S/C21H19N3O2S2/c1-23-10-8-15(9-11-23)18-13-24(20-5-3-2-4-17(18)20)28(25,26)16-6-7-19-21(12-16)27-14-22-19/h2-8,12-14H,9-11H2,1H3
InChIKeyKOKSZMUFTKRPMO-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.21
Rot. Bonds3

About 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole

6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole (PubChem CID 24743700) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole
PubChem CID24743700
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4ncsc4c3)c3ccccc23)CC1
InChIInChI=1S/C21H19N3O2S2/c1-23-10-8-15(9-11-23)18-13-24(20-5-3-2-4-17(18)20)28(25,26)16-6-7-19-21(12-16)27-14-22-19/h2-8,12-14H,9-11H2,1H3
InChIKeyKOKSZMUFTKRPMO-UHFFFAOYSA-N
XLogP4.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole (CID 24743700) is 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole is CN1CC=C(c2cn(S(=O)(=O)c3ccc4ncsc4c3)c3ccccc23)CC1.
What is the InChIKey of 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole?
The InChIKey is KOKSZMUFTKRPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-23-10-8-15(9-11-23)18-13-24(20-5-3-2-4-17(18)20)28(25,26)16-6-7-19-21(12-16)27-14-22-19/h2-8,12-14H,9-11H2,1H3.
What are the key properties of 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole?
6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole has a molecular weight of 409.54 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 24743700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).