methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C19H19N3O7S3 — CID 43983865

IUPACmethyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O7S3/c1-29-18(24)9-10-22-15-8-7-14(32(20,27)28)11-16(15)30-19(22)21-17(23)12-31(25,26)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,27,28)/b21-19-
InChIKeyVCKGDJHYDOKSRM-VZCXRCSSSA-N
MW497.58 g/mol
LogP0.81
Rot. Bonds7

About methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983865) has the molecular formula C19H19N3O7S3 and a molecular weight of 497.58 g/mol. Its IUPAC name is methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
PubChem CID43983865
Molecular FormulaC19H19N3O7S3
Molecular Weight497.58 g/mol
Exact Mass497.04
IUPAC Namemethyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O7S3/c1-29-18(24)9-10-22-15-8-7-14(32(20,27)28)11-16(15)30-19(22)21-17(23)12-31(25,26)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,27,28)/b21-19-
InChIKeyVCKGDJHYDOKSRM-VZCXRCSSSA-N
XLogP0.81
TPSA154.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983611
2-(benzenesulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16799806
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983868
methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983647
2-(benzenesulfonyl)-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540651
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136476
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983803
methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983621
2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40697652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983865) is methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is VCKGDJHYDOKSRM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19N3O7S3/c1-29-18(24)9-10-22-15-8-7-14(32(20,27)28)11-16(15)30-19(22)21-17(23)12-31(25,26)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,27,28)/b21-19-.
What are the key properties of methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 497.58 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).