methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C21H22N4O8S3 — CID 3685691

IUPACmethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H22N4O8S3/c1-32-19(26)13-25-17-7-6-16(35(22,28)29)12-18(17)34-21(25)23-20(27)14-2-4-15(5-3-14)36(30,31)24-8-10-33-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,28,29)/b23-21-
InChIKeyWZBZDQIIMSSQJA-LNVKXUELSA-N
MW554.63 g/mol
LogP0.29
Rot. Bonds6

About methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3685691) has the molecular formula C21H22N4O8S3 and a molecular weight of 554.63 g/mol. Its IUPAC name is methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID3685691
Molecular FormulaC21H22N4O8S3
Molecular Weight554.63 g/mol
Exact Mass554.06
IUPAC Namemethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H22N4O8S3/c1-32-19(26)13-25-17-7-6-16(35(22,28)29)12-18(17)34-21(25)23-20(27)14-2-4-15(5-3-14)36(30,31)24-8-10-33-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,28,29)/b23-21-
InChIKeyWZBZDQIIMSSQJA-LNVKXUELSA-N
XLogP0.29
TPSA167.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 3685691) is methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WZBZDQIIMSSQJA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22N4O8S3/c1-32-19(26)13-25-17-7-6-16(35(22,28)29)12-18(17)34-21(25)23-20(27)14-2-4-15(5-3-14)36(30,31)24-8-10-33-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,28,29)/b23-21-.
What are the key properties of methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 554.63 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3685691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).