methyl 3-(1,3-benzothiazol-5-yl)propanoate

C11H11NO2S — CID 139991151

IUPACmethyl 3-(1,3-benzothiazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2scnc2c1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)5-3-8-2-4-10-9(6-8)12-7-15-10/h2,4,6-7H,3,5H2,1H3
InChIKeyJATMNPHAOMKTMG-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-(1,3-benzothiazol-5-yl)propanoate

methyl 3-(1,3-benzothiazol-5-yl)propanoate (PubChem CID 139991151) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-5-yl)propanoate
PubChem CID139991151
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 3-(1,3-benzothiazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2scnc2c1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)5-3-8-2-4-10-9(6-8)12-7-15-10/h2,4,6-7H,3,5H2,1H3
InChIKeyJATMNPHAOMKTMG-UHFFFAOYSA-N
XLogP2.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acetyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 76848466
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 4-(1,3-benzothiazol-6-ylamino)butanoate
CID 107804839
N-(1,3-benzothiazol-5-yl)-3-phenylpropanamide
CID 18585528
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
CID 166360199
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 154802014
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-5-yl)propanoate?
The IUPAC name of methyl 3-(1,3-benzothiazol-5-yl)propanoate (CID 139991151) is methyl 3-(1,3-benzothiazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-5-yl)propanoate is COC(=O)CCc1ccc2scnc2c1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-5-yl)propanoate?
The InChIKey is JATMNPHAOMKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)5-3-8-2-4-10-9(6-8)12-7-15-10/h2,4,6-7H,3,5H2,1H3.
What are the key properties of methyl 3-(1,3-benzothiazol-5-yl)propanoate?
methyl 3-(1,3-benzothiazol-5-yl)propanoate has a molecular weight of 221.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-5-yl)propanoate is sourced from PubChem (CID 139991151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).