(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide

C11H11N3O2S — CID 138713918

IUPAC(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide
SMILESNC(=O)/C=C/Cc1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C11H11N3O2S/c12-9(16)3-1-2-6-4-7(15)10-8(5-6)17-11(13)14-10/h1,3-5,15H,2H2,(H2,12,16)(H2,13,14)/b3-1+
InChIKeyUWDRACCORNPAGL-HNQUOIGGSA-N
MW249.30 g/mol
LogP1.17
Rot. Bonds3

About (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide

(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide (PubChem CID 138713918) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide
PubChem CID138713918
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide
SMILESNC(=O)/C=C/Cc1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C11H11N3O2S/c12-9(16)3-1-2-6-4-7(15)10-8(5-6)17-11(13)14-10/h1,3-5,15H,2H2,(H2,12,16)(H2,13,14)/b3-1+
InChIKeyUWDRACCORNPAGL-HNQUOIGGSA-N
XLogP1.17
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide?
The IUPAC name of (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide (CID 138713918) is (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide?
The canonical SMILES for (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide is NC(=O)/C=C/Cc1cc(O)c2nc(N)sc2c1.
What is the InChIKey of (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide?
The InChIKey is UWDRACCORNPAGL-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-9(16)3-1-2-6-4-7(15)10-8(5-6)17-11(13)14-10/h1,3-5,15H,2H2,(H2,12,16)(H2,13,14)/b3-1+.
What are the key properties of (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide?
(E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide has a molecular weight of 249.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)but-2-enamide is sourced from PubChem (CID 138713918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).