methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate

C11H11NO3S2 — CID 20524676

IUPACmethyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
SMILESCOC(=O)CCS(=O)c1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S2/c1-15-10(13)6-7-17(14)11-12-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3
InChIKeyVCEVMUJFIKMJEA-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate

methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate (PubChem CID 20524676) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
PubChem CID20524676
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Namemethyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
SMILESCOC(=O)CCS(=O)c1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S2/c1-15-10(13)6-7-17(14)11-12-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3
InChIKeyVCEVMUJFIKMJEA-UHFFFAOYSA-N
XLogP1.97
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62006139
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate (CID 20524676) is methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate is COC(=O)CCS(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate?
The InChIKey is VCEVMUJFIKMJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2/c1-15-10(13)6-7-17(14)11-12-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate?
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate has a molecular weight of 269.35 g/mol, XLogP of 1.97, 4 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-ylsulfinyl)propanoate is sourced from PubChem (CID 20524676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).