methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate

C13H14N2O5S2 — CID 5094796

IUPACmethyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C13H14N2O5S2/c1-8(16)14-13-15(7-12(17)20-2)10-5-4-9(22(3,18)19)6-11(10)21-13/h4-6H,7H2,1-3H3/b14-13-
InChIKeyMZHVFQPAHQPRPE-YPKPFQOOSA-N
MW342.40 g/mol
LogP0.73
Rot. Bonds3

About methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate (PubChem CID 5094796) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
PubChem CID5094796
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC Namemethyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C13H14N2O5S2/c1-8(16)14-13-15(7-12(17)20-2)10-5-4-9(22(3,18)19)6-11(10)21-13/h4-6H,7H2,1-3H3/b14-13-
InChIKeyMZHVFQPAHQPRPE-YPKPFQOOSA-N
XLogP0.73
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43941086
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4610326
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate (CID 5094796) is methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The InChIKey is MZHVFQPAHQPRPE-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-8(16)14-13-15(7-12(17)20-2)10-5-4-9(22(3,18)19)6-11(10)21-13/h4-6H,7H2,1-3H3/b14-13-.
What are the key properties of methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate has a molecular weight of 342.40 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 5094796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).