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

C19H19N3O6S2 — CID 4671221

IUPACethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O6S2/c1-3-28-17(23)11-22-15-8-7-14(30(20,25)26)10-16(15)29-19(22)21-18(24)12-5-4-6-13(9-12)27-2/h4-10H,3,11H2,1-2H3,(H2,20,25,26)/b21-19-
InChIKeyAIKDHWGZRPBVHD-VZCXRCSSSA-N
MW449.51 g/mol
LogP1.66
Rot. Bonds6

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

ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4671221) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4671221
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Nameethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O6S2/c1-3-28-17(23)11-22-15-8-7-14(30(20,25)26)10-16(15)29-19(22)21-18(24)12-5-4-6-13(9-12)27-2/h4-10H,3,11H2,1-2H3,(H2,20,25,26)/b21-19-
InChIKeyAIKDHWGZRPBVHD-VZCXRCSSSA-N
XLogP1.66
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 42524516
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433
ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983560
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 4671221) is ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AIKDHWGZRPBVHD-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-3-28-17(23)11-22-15-8-7-14(30(20,25)26)10-16(15)29-19(22)21-18(24)12-5-4-6-13(9-12)27-2/h4-10H,3,11H2,1-2H3,(H2,20,25,26)/b21-19-.
What are the key properties of ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 449.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4671221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).