3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one

C17H14BrN3O2S — CID 36696504

IUPAC3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one
SMILESCN(Cc1nc2ccccc2s1)Cn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C17H14BrN3O2S/c1-20(9-16-19-12-4-2-3-5-15(12)24-16)10-21-13-7-6-11(18)8-14(13)23-17(21)22/h2-8H,9-10H2,1H3
InChIKeyWERKNYIIAXLIFH-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.06
Rot. Bonds4

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

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one (PubChem CID 36696504) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one
PubChem CID36696504
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one
SMILESCN(Cc1nc2ccccc2s1)Cn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C17H14BrN3O2S/c1-20(9-16-19-12-4-2-3-5-15(12)24-16)10-21-13-7-6-11(18)8-14(13)23-17(21)22/h2-8H,9-10H2,1H3
InChIKeyWERKNYIIAXLIFH-UHFFFAOYSA-N
XLogP4.06
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one
CID 36697043
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892909
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55456905

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one (CID 36696504) is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one is CN(Cc1nc2ccccc2s1)Cn1c(=O)oc2cc(Br)ccc21.
What is the InChIKey of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one?
The InChIKey is WERKNYIIAXLIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-20(9-16-19-12-4-2-3-5-15(12)24-16)10-21-13-7-6-11(18)8-14(13)23-17(21)22/h2-8H,9-10H2,1H3.
What are the key properties of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one?
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one has a molecular weight of 404.29 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one is sourced from PubChem (CID 36696504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).