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

C10H9N3O2S — CID 138714115

IUPAC(E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C10H9N3O2S/c11-8(15)2-1-5-3-6(14)9-7(4-5)16-10(12)13-9/h1-4,14H,(H2,11,15)(H2,12,13)/b2-1+
InChIKeyQVKSKPYLIYNGLM-OWOJBTEDSA-N
MW235.27 g/mol
LogP1.08
Rot. Bonds2

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

(E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 138714115) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID138714115
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name(E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C10H9N3O2S/c11-8(15)2-1-5-3-6(14)9-7(4-5)16-10(12)13-9/h1-4,14H,(H2,11,15)(H2,12,13)/b2-1+
InChIKeyQVKSKPYLIYNGLM-OWOJBTEDSA-N
XLogP1.08
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.08
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)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide (CID 138714115) is (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide is NC(=O)/C=C/c1cc(O)c2nc(N)sc2c1.
What is the InChIKey of (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is QVKSKPYLIYNGLM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-8(15)2-1-5-3-6(14)9-7(4-5)16-10(12)13-9/h1-4,14H,(H2,11,15)(H2,12,13)/b2-1+.
What are the key properties of (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide?
(E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 235.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 138714115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).