methyl 2-(2,1-benzothiazol-7-yl)acetate

C10H9NO2S — CID 134110087

IUPACmethyl 2-(2,1-benzothiazol-7-yl)acetate
SMILESCOC(=O)Cc1cccc2csnc12
InChIInChI=1S/C10H9NO2S/c1-13-9(12)5-7-3-2-4-8-6-14-11-10(7)8/h2-4,6H,5H2,1H3
InChIKeyMRLGXMAPSMDJJH-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.01
Rot. Bonds2

About methyl 2-(2,1-benzothiazol-7-yl)acetate

methyl 2-(2,1-benzothiazol-7-yl)acetate (PubChem CID 134110087) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 2-(2,1-benzothiazol-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,1-benzothiazol-7-yl)acetate
PubChem CID134110087
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 2-(2,1-benzothiazol-7-yl)acetate
SMILESCOC(=O)Cc1cccc2csnc12
InChIInChI=1S/C10H9NO2S/c1-13-9(12)5-7-3-2-4-8-6-14-11-10(7)8/h2-4,6H,5H2,1H3
InChIKeyMRLGXMAPSMDJJH-UHFFFAOYSA-N
XLogP2.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,1-benzothiazol-7-yl)acetic acid
CID 134103171
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(2-amino-1H-benzimidazol-4-yl)acetate
CID 131599439
methyl 2-(1,2-thiazol-3-yl)acetate
CID 71352802
methyl 2-(1,3-benzothiazol-7-yl)acetate
CID 162379786
methyl 2-[2-(2-methoxy-2-oxoethyl)-1H-indol-7-yl]acetate
CID 11184556
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 2-[2-(furan-2-yl)-1,3-benzoxazol-4-yl]acetate
CID 139676404
methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate
CID 139676391
sodium 2-(2-methoxy-2-oxoethyl)phenolate
CID 162306929
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,1-benzothiazol-7-yl)acetate?
The IUPAC name of methyl 2-(2,1-benzothiazol-7-yl)acetate (CID 134110087) is methyl 2-(2,1-benzothiazol-7-yl)acetate.
What is the SMILES notation for methyl 2-(2,1-benzothiazol-7-yl)acetate?
The canonical SMILES for methyl 2-(2,1-benzothiazol-7-yl)acetate is COC(=O)Cc1cccc2csnc12.
What is the InChIKey of methyl 2-(2,1-benzothiazol-7-yl)acetate?
The InChIKey is MRLGXMAPSMDJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-9(12)5-7-3-2-4-8-6-14-11-10(7)8/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(2,1-benzothiazol-7-yl)acetate?
methyl 2-(2,1-benzothiazol-7-yl)acetate has a molecular weight of 207.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,1-benzothiazol-7-yl)acetate is sourced from PubChem (CID 134110087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).