dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate

C13H13N3O4S — CID 168568282

IUPACdimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2nsnc2cc1C)C(=O)OC
InChIInChI=1S/C13H13N3O4S/c1-7-4-9-10(16-21-15-9)5-8(7)14-11(13(18)20-3)6-12(17)19-2/h4-6,14H,1-3H3/b11-6+
InChIKeyMVYFALBYNHJLOD-IZZDOVSWSA-N
MW307.33 g/mol
LogP1.64
Rot. Bonds4

About dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate (PubChem CID 168568282) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
PubChem CID168568282
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namedimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2nsnc2cc1C)C(=O)OC
InChIInChI=1S/C13H13N3O4S/c1-7-4-9-10(16-21-15-9)5-8(7)14-11(13(18)20-3)6-12(17)19-2/h4-6,14H,1-3H3/b11-6+
InChIKeyMVYFALBYNHJLOD-IZZDOVSWSA-N
XLogP1.64
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
CID 168566073
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
CID 168566380
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567244
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate (CID 168568282) is dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cc2nsnc2cc1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate?
The InChIKey is MVYFALBYNHJLOD-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-4-9-10(16-21-15-9)5-8(7)14-11(13(18)20-3)6-12(17)19-2/h4-6,14H,1-3H3/b11-6+.
What are the key properties of dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate has a molecular weight of 307.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168568282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).