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

C19H19N3O7S2 — CID 16848973

IUPACmethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O7S2/c1-27-11-4-7-15(28-2)13(8-11)18(24)21-19-22(10-17(23)29-3)14-6-5-12(31(20,25)26)9-16(14)30-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-
InChIKeyWZRWDRHFSCGHNE-VZCXRCSSSA-N
MW465.51 g/mol
LogP1.28
Rot. Bonds6

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

methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16848973) has the molecular formula C19H19N3O7S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16848973
Molecular FormulaC19H19N3O7S2
Molecular Weight465.51 g/mol
Exact Mass465.07
IUPAC Namemethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O7S2/c1-27-11-4-7-15(28-2)13(8-11)18(24)21-19-22(10-17(23)29-3)14-6-5-12(31(20,25)26)9-16(14)30-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-
InChIKeyWZRWDRHFSCGHNE-VZCXRCSSSA-N
XLogP1.28
TPSA139.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16849042
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
methyl 2-(2,4-dimethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3495222
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485727
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5178057

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 16848973) is methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WZRWDRHFSCGHNE-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19N3O7S2/c1-27-11-4-7-15(28-2)13(8-11)18(24)21-19-22(10-17(23)29-3)14-6-5-12(31(20,25)26)9-16(14)30-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-.
What are the key properties of methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 465.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16848973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).