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

C13H16N2O2S — CID 60699740

IUPACmethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-15(8-7-13(16)17-2)9-12-14-10-5-3-4-6-11(10)18-12/h3-6H,7-9H2,1-2H3
InChIKeyDTOBDNMBGPNOEU-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.29
Rot. Bonds5

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

methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate (PubChem CID 60699740) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
PubChem CID60699740
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-15(8-7-13(16)17-2)9-12-14-10-5-3-4-6-11(10)18-12/h3-6H,7-9H2,1-2H3
InChIKeyDTOBDNMBGPNOEU-UHFFFAOYSA-N
XLogP2.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
CID 9097395
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate (CID 60699740) is methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate is COC(=O)CCN(C)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate?
The InChIKey is DTOBDNMBGPNOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(8-7-13(16)17-2)9-12-14-10-5-3-4-6-11(10)18-12/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate?
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate has a molecular weight of 264.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate is sourced from PubChem (CID 60699740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).