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

C17H15N3O2S — CID 9282371

IUPAC3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3
InChIKeyZTTUKDZEJXKRQX-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.29
Rot. Bonds4

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

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 9282371) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID9282371
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3
InChIKeyZTTUKDZEJXKRQX-UHFFFAOYSA-N
XLogP3.29
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one
CID 36696504
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892909
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55456905
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
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
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
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 86858105
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one (CID 9282371) is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one is CN(Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is ZTTUKDZEJXKRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3.
What are the key properties of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one?
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 325.39 g/mol, XLogP of 3.29, 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]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9282371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).