ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C15H14ClN3O6S4 — CID 40892596

IUPACethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H14ClN3O6S4/c1-2-25-13(20)8-19-10-4-3-9(28(17,21)22)7-11(10)26-15(19)18-29(23,24)14-6-5-12(16)27-14/h3-7H,2,8H2,1H3,(H2,17,21,22)
InChIKeyUNYOCOIVNNIHKN-UHFFFAOYSA-N
MW496.01 g/mol
LogP1.92
Rot. Bonds6

About ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40892596) has the molecular formula C15H14ClN3O6S4 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID40892596
Molecular FormulaC15H14ClN3O6S4
Molecular Weight496.01 g/mol
Exact Mass494.95
IUPAC Nameethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H14ClN3O6S4/c1-2-25-13(20)8-19-10-4-3-9(28(17,21)22)7-11(10)26-15(19)18-29(23,24)14-6-5-12(16)27-14/h3-7H,2,8H2,1H3,(H2,17,21,22)
InChIKeyUNYOCOIVNNIHKN-UHFFFAOYSA-N
XLogP1.92
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
ethyl 2-[(2Z)-6-chloro-2-(5-chlorothiophen-2-yl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938320
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892590
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
CID 40892616
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 40892596) is ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UNYOCOIVNNIHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O6S4/c1-2-25-13(20)8-19-10-4-3-9(28(17,21)22)7-11(10)26-15(19)18-29(23,24)14-6-5-12(16)27-14/h3-7H,2,8H2,1H3,(H2,17,21,22).
What are the key properties of ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 496.01 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40892596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).