3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride

C13H19ClN2OS — CID 19092061

IUPAC3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCCCNCCc1ccc2c(c1)sc(=O)n2C.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-3-7-14-8-6-10-4-5-11-12(9-10)17-13(16)15(11)2;/h4-5,9,14H,3,6-8H2,1-2H3;1H
InChIKeyYDHMRFBMWIEPMN-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.56
Rot. Bonds5

About 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride

3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 19092061) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride
PubChem CID19092061
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCCCNCCc1ccc2c(c1)sc(=O)n2C.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-3-7-14-8-6-10-4-5-11-12(9-10)17-13(16)15(11)2;/h4-5,9,14H,3,6-8H2,1-2H3;1H
InChIKeyYDHMRFBMWIEPMN-UHFFFAOYSA-N
XLogP2.56
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride (CID 19092061) is 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride is CCCNCCc1ccc2c(c1)sc(=O)n2C.Cl.
What is the InChIKey of 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is YDHMRFBMWIEPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS.ClH/c1-3-7-14-8-6-10-4-5-11-12(9-10)17-13(16)15(11)2;/h4-5,9,14H,3,6-8H2,1-2H3;1H.
What are the key properties of 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride?
3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 286.83 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 19092061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).