methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate

C11H11NO4S2 — CID 102543994

IUPACmethyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C11H11NO4S2/c1-16-11(13)7-18(14,15)6-10-12-8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3
InChIKeyCNTDEDFKKDZDKG-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate

methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate (PubChem CID 102543994) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
PubChem CID102543994
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C11H11NO4S2/c1-16-11(13)7-18(14,15)6-10-12-8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3
InChIKeyCNTDEDFKKDZDKG-UHFFFAOYSA-N
XLogP1.38
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate (CID 102543994) is methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate is COC(=O)CS(=O)(=O)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate?
The InChIKey is CNTDEDFKKDZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-16-11(13)7-18(14,15)6-10-12-8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate?
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate has a molecular weight of 285.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate is sourced from PubChem (CID 102543994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).