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

C20H21N3O7S3 — CID 42524515

IUPACethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O7S3/c1-3-30-18(24)12-23-16-9-8-15(33(21,28)29)11-17(16)31-20(23)22-19(25)13-6-5-7-14(10-13)32(26,27)4-2/h5-11H,3-4,12H2,1-2H3,(H2,21,28,29)/b22-20-
InChIKeyDMWDZSMNJBKXBL-XDOYNYLZSA-N
MW511.60 g/mol
LogP1.45
Rot. Bonds7

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

ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42524515) has the molecular formula C20H21N3O7S3 and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID42524515
Molecular FormulaC20H21N3O7S3
Molecular Weight511.60 g/mol
Exact Mass511.05
IUPAC Nameethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O7S3/c1-3-30-18(24)12-23-16-9-8-15(33(21,28)29)11-17(16)31-20(23)22-19(25)13-6-5-7-14(10-13)32(26,27)4-2/h5-11H,3-4,12H2,1-2H3,(H2,21,28,29)/b22-20-
InChIKeyDMWDZSMNJBKXBL-XDOYNYLZSA-N
XLogP1.45
TPSA154.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 42524516
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4178036
ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121041750
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005130
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 42524515) is ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DMWDZSMNJBKXBL-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O7S3/c1-3-30-18(24)12-23-16-9-8-15(33(21,28)29)11-17(16)31-20(23)22-19(25)13-6-5-7-14(10-13)32(26,27)4-2/h5-11H,3-4,12H2,1-2H3,(H2,21,28,29)/b22-20-.
What are the key properties of ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 511.60 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42524515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).