2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

C18H16N2O4S — CID 2967427

IUPAC2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1ccc2ccccc21
InChIInChI=1S/C18H16N2O4S/c21-14(11-19-10-9-13-5-1-3-7-16(13)19)12-20-18(22)15-6-2-4-8-17(15)25(20,23)24/h1-10,14,21H,11-12H2
InChIKeyOLMUHSFTCCJAEC-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.85
Rot. Bonds4

About 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2967427) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2967427
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1ccc2ccccc21
InChIInChI=1S/C18H16N2O4S/c21-14(11-19-10-9-13-5-1-3-7-16(13)19)12-20-18(22)15-6-2-4-8-17(15)25(20,23)24/h1-10,14,21H,11-12H2
InChIKeyOLMUHSFTCCJAEC-UHFFFAOYSA-N
XLogP1.85
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 2967427) is 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1ccc2ccccc21.
What is the InChIKey of 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is OLMUHSFTCCJAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-14(11-19-10-9-13-5-1-3-7-16(13)19)12-20-18(22)15-6-2-4-8-17(15)25(20,23)24/h1-10,14,21H,11-12H2.
What are the key properties of 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 356.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-indol-1-ylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2967427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).