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

C15H15N3O6S4 — CID 40892417

IUPACethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H15N3O6S4/c1-2-24-13(19)9-18-11-6-5-10(27(16,20)21)8-12(11)26-15(18)17-28(22,23)14-4-3-7-25-14/h3-8H,2,9H2,1H3,(H2,16,20,21)
InChIKeyPWQYWIUBANBMAJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.26
Rot. Bonds6

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

ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 40892417) has the molecular formula C15H15N3O6S4 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID40892417
Molecular FormulaC15H15N3O6S4
Molecular Weight461.57 g/mol
Exact Mass460.98
IUPAC Nameethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H15N3O6S4/c1-2-24-13(19)9-18-11-6-5-10(27(16,20)21)8-12(11)26-15(18)17-28(22,23)14-4-3-7-25-14/h3-8H,2,9H2,1H3,(H2,16,20,21)
InChIKeyPWQYWIUBANBMAJ-UHFFFAOYSA-N
XLogP1.26
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (CID 40892417) is ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is PWQYWIUBANBMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S4/c1-2-24-13(19)9-18-11-6-5-10(27(16,20)21)8-12(11)26-15(18)17-28(22,23)14-4-3-7-25-14/h3-8H,2,9H2,1H3,(H2,16,20,21).
What are the key properties of ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 461.57 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 40892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).