(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one

C12H11N3O2S — CID 137346117

IUPAC(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cccc2nsnc12)=C(\C)O
InChIInChI=1S/C12H11N3O2S/c1-7(16)9(8(2)17)6-13-10-4-3-5-11-12(10)15-18-14-11/h3-6,16H,1-2H3/b9-7+,13-6+
InChIKeyZVCPGYWPCHYTFO-JXCXEZDWSA-N
MW261.31 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one

(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 137346117) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID137346117
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cccc2nsnc12)=C(\C)O
InChIInChI=1S/C12H11N3O2S/c1-7(16)9(8(2)17)6-13-10-4-3-5-11-12(10)15-18-14-11/h3-6,16H,1-2H3/b9-7+,13-6+
InChIKeyZVCPGYWPCHYTFO-JXCXEZDWSA-N
XLogP2.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one (CID 137346117) is (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1cccc2nsnc12)=C(\C)O.
What is the InChIKey of (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is ZVCPGYWPCHYTFO-JXCXEZDWSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7(16)9(8(2)17)6-13-10-4-3-5-11-12(10)15-18-14-11/h3-6,16H,1-2H3/b9-7+,13-6+.
What are the key properties of (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one?
(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one has a molecular weight of 261.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).