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

C18H15Cl2N3O5S2 — CID 4178036

IUPACethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H15Cl2N3O5S2/c1-2-28-16(24)9-23-14-6-4-11(30(21,26)27)8-15(14)29-18(23)22-17(25)12-7-10(19)3-5-13(12)20/h3-8H,2,9H2,1H3,(H2,21,26,27)/b22-18-
InChIKeyWKAKSZVQMGUIPK-PYCFMQQDSA-N
MW488.37 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4178036) has the molecular formula C18H15Cl2N3O5S2 and a molecular weight of 488.37 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4178036
Molecular FormulaC18H15Cl2N3O5S2
Molecular Weight488.37 g/mol
Exact Mass486.98
IUPAC Nameethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H15Cl2N3O5S2/c1-2-28-16(24)9-23-14-6-4-11(30(21,26)27)8-15(14)29-18(23)22-17(25)12-7-10(19)3-5-13(12)20/h3-8H,2,9H2,1H3,(H2,21,26,27)/b22-18-
InChIKeyWKAKSZVQMGUIPK-PYCFMQQDSA-N
XLogP2.96
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3397971
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 4178036) is ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WKAKSZVQMGUIPK-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H15Cl2N3O5S2/c1-2-28-16(24)9-23-14-6-4-11(30(21,26)27)8-15(14)29-18(23)22-17(25)12-7-10(19)3-5-13(12)20/h3-8H,2,9H2,1H3,(H2,21,26,27)/b22-18-.
What are the key properties of ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 488.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4178036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).