3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one

C18H19BrN2OS — CID 118731572

IUPAC3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one
SMILESCN(CCCn1c(=O)sc2cc(Br)ccc21)Cc1ccccc1
InChIInChI=1S/C18H19BrN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-9-8-15(19)12-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyIJQVDKNBPNDNKZ-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.35
Rot. Bonds6

About 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one

3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one (PubChem CID 118731572) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one
PubChem CID118731572
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one
SMILESCN(CCCn1c(=O)sc2cc(Br)ccc21)Cc1ccccc1
InChIInChI=1S/C18H19BrN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-9-8-15(19)12-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyIJQVDKNBPNDNKZ-UHFFFAOYSA-N
XLogP4.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.35
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]-6-bromo-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one (CID 118731572) is 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one is CN(CCCn1c(=O)sc2cc(Br)ccc21)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one?
The InChIKey is IJQVDKNBPNDNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-9-8-15(19)12-17(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]-6-bromo-1,3-benzothiazol-2-one?
3-[3-[benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one has a molecular weight of 391.33 g/mol, XLogP of 4.35, 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]-6-bromo-1,3-benzothiazol-2-one is sourced from PubChem (CID 118731572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).