dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate

C19H17N3O4S — CID 168568284

IUPACdimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc3ccc(N)cc3s2)c1)C(=O)OC
InChIInChI=1S/C19H17N3O4S/c1-25-17(23)10-15(19(24)26-2)21-13-5-3-4-11(8-13)18-22-14-7-6-12(20)9-16(14)27-18/h3-10,21H,20H2,1-2H3/b15-10+
InChIKeyHFHAOWLUPOQZPH-XNTDXEJSSA-N
MW383.43 g/mol
LogP3.19
Rot. Bonds5

About dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate (PubChem CID 168568284) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
PubChem CID168568284
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namedimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc3ccc(N)cc3s2)c1)C(=O)OC
InChIInChI=1S/C19H17N3O4S/c1-25-17(23)10-15(19(24)26-2)21-13-5-3-4-11(8-13)18-22-14-7-6-12(20)9-16(14)27-18/h3-10,21H,20H2,1-2H3/b15-10+
InChIKeyHFHAOWLUPOQZPH-XNTDXEJSSA-N
XLogP3.19
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168522916
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-(6-chloroimidazo[1,2-a]pyridin-2-yl)anilino]but-2-enedioate
CID 168567257
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate (CID 168568284) is dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2nc3ccc(N)cc3s2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate?
The InChIKey is HFHAOWLUPOQZPH-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-25-17(23)10-15(19(24)26-2)21-13-5-3-4-11(8-13)18-22-14-7-6-12(20)9-16(14)27-18/h3-10,21H,20H2,1-2H3/b15-10+.
What are the key properties of dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate has a molecular weight of 383.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).