methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate

C12H14N2O2S — CID 62006139

IUPACmethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
SMILESCCN(CC(=O)OC)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-3-14(8-11(15)16-2)12-13-9-6-4-5-7-10(9)17-12/h4-7H,3,8H2,1-2H3
InChIKeyDUFSOBVPAWINES-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate

methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate (PubChem CID 62006139) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
PubChem CID62006139
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
SMILESCCN(CC(=O)OC)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-3-14(8-11(15)16-2)12-13-9-6-4-5-7-10(9)17-12/h4-7H,3,8H2,1-2H3
InChIKeyDUFSOBVPAWINES-UHFFFAOYSA-N
XLogP2.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
methyl 2-[1,2,4-benzotriazin-3-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103204961
2-[[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 78818021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate?
The IUPAC name of methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate (CID 62006139) is methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate is CCN(CC(=O)OC)c1nc2ccccc2s1.
What is the InChIKey of methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate?
The InChIKey is DUFSOBVPAWINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-14(8-11(15)16-2)12-13-9-6-4-5-7-10(9)17-12/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate?
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate has a molecular weight of 250.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate is sourced from PubChem (CID 62006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).