ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate

C11H13N3O4S2 — CID 56724910

IUPACethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2cc(S(N)(=O)=O)ccc2n1CC(=O)OCC
InChIInChI=1S/C11H13N3O4S2/c1-2-18-10(15)6-14-8-4-3-7(20(13,16)17)5-9(8)19-11(14)12/h3-5,12H,2,6H2,1H3,(H2,13,16,17)/b12-11-
InChIKeyZNHNPJXIHAHVOU-QXMHVHEDSA-N
MW315.38 g/mol
LogP0.39
Rot. Bonds4

About ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate

ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate (PubChem CID 56724910) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
PubChem CID56724910
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Nameethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2cc(S(N)(=O)=O)ccc2n1CC(=O)OCC
InChIInChI=1S/C11H13N3O4S2/c1-2-18-10(15)6-14-8-4-3-7(20(13,16)17)5-9(8)19-11(14)12/h3-5,12H,2,6H2,1H3,(H2,13,16,17)/b12-11-
InChIKeyZNHNPJXIHAHVOU-QXMHVHEDSA-N
XLogP0.39
TPSA115.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524709
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate
CID 56724918
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4178036
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate (CID 56724910) is ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate is [H]/N=c1\sc2cc(S(N)(=O)=O)ccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ZNHNPJXIHAHVOU-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-2-18-10(15)6-14-8-4-3-7(20(13,16)17)5-9(8)19-11(14)12/h3-5,12H,2,6H2,1H3,(H2,13,16,17)/b12-11-.
What are the key properties of ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate has a molecular weight of 315.38 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 56724910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).