3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one

C18H19ClN2OS — CID 118731573

IUPAC3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one
SMILESCN(CCCn1c(=O)sc2ccc(Cl)cc21)Cc1ccccc1
InChIInChI=1S/C18H19ClN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-12-15(19)8-9-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyFESTUWDQOWHVQQ-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.24
Rot. Bonds6

About 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one

3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 118731573) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID118731573
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one
SMILESCN(CCCn1c(=O)sc2ccc(Cl)cc21)Cc1ccccc1
InChIInChI=1S/C18H19ClN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-12-15(19)8-9-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyFESTUWDQOWHVQQ-UHFFFAOYSA-N
XLogP4.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one (CID 118731573) is 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one is CN(CCCn1c(=O)sc2ccc(Cl)cc21)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is FESTUWDQOWHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-12-15(19)8-9-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3.
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one?
3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 346.88 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 118731573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).