2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C17H20N2O3S2 — CID 128891494

IUPAC2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cc1nsc2ccccc12)N1CCS(=O)(=O)CC1C1CCC1
InChIInChI=1S/C17H20N2O3S2/c20-17(10-14-13-6-1-2-7-16(13)23-18-14)19-8-9-24(21,22)11-15(19)12-4-3-5-12/h1-2,6-7,12,15H,3-5,8-11H2
InChIKeyHICHOBDDOSIVOQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.26
Rot. Bonds3

About 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 128891494) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID128891494
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cc1nsc2ccccc12)N1CCS(=O)(=O)CC1C1CCC1
InChIInChI=1S/C17H20N2O3S2/c20-17(10-14-13-6-1-2-7-16(13)23-18-14)19-8-9-24(21,22)11-15(19)12-4-3-5-12/h1-2,6-7,12,15H,3-5,8-11H2
InChIKeyHICHOBDDOSIVOQ-UHFFFAOYSA-N
XLogP2.26
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 128891494) is 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is O=C(Cc1nsc2ccccc12)N1CCS(=O)(=O)CC1C1CCC1.
What is the InChIKey of 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is HICHOBDDOSIVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c20-17(10-14-13-6-1-2-7-16(13)23-18-14)19-8-9-24(21,22)11-15(19)12-4-3-5-12/h1-2,6-7,12,15H,3-5,8-11H2.
What are the key properties of 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 364.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 128891494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).