3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride

C16H23ClN2O3S2 — CID 171827451

IUPAC3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCCCc1ccc2c(c1)sc(=O)n2CCN1CCS(=O)(=O)CC1.Cl
InChIInChI=1S/C16H22N2O3S2.ClH/c1-2-3-13-4-5-14-15(12-13)22-16(19)18(14)7-6-17-8-10-23(20,21)11-9-17;/h4-5,12H,2-3,6-11H2,1H3;1H
InChIKeyVFOUHGMLKADJMR-UHFFFAOYSA-N
MW390.96 g/mol
LogP2.17
Rot. Bonds5

About 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 171827451) has the molecular formula C16H23ClN2O3S2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
PubChem CID171827451
Molecular FormulaC16H23ClN2O3S2
Molecular Weight390.96 g/mol
Exact Mass390.08
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCCCc1ccc2c(c1)sc(=O)n2CCN1CCS(=O)(=O)CC1.Cl
InChIInChI=1S/C16H22N2O3S2.ClH/c1-2-3-13-4-5-14-15(12-13)22-16(19)18(14)7-6-17-8-10-23(20,21)11-9-17;/h4-5,12H,2-3,6-11H2,1H3;1H
InChIKeyVFOUHGMLKADJMR-UHFFFAOYSA-N
XLogP2.17
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one
CID 71818000
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-one
CID 19437793
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
6-piperazin-1-ylsulfonyl-3-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 155823361
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride (CID 171827451) is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride is CCCc1ccc2c(c1)sc(=O)n2CCN1CCS(=O)(=O)CC1.Cl.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is VFOUHGMLKADJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2.ClH/c1-2-3-13-4-5-14-15(12-13)22-16(19)18(14)7-6-17-8-10-23(20,21)11-9-17;/h4-5,12H,2-3,6-11H2,1H3;1H.
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride?
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 171827451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).