(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide

C12H10BrN3O2S — CID 121299376

IUPAC(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide
SMILESC/C(=C\C=C(/O)Br)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H10BrN3O2S/c1-7(5-6-10(13)17)12(18)14-8-3-2-4-9-11(8)16-19-15-9/h2-6,17H,1H3,(H,14,18)/b7-5+,10-6-
InChIKeyLFYLHNSGHGRWDF-ZUVZAJTGSA-N
MW340.20 g/mol
LogP3.37
Rot. Bonds3

About (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide

(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide (PubChem CID 121299376) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide
PubChem CID121299376
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC Name(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide
SMILESC/C(=C\C=C(/O)Br)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H10BrN3O2S/c1-7(5-6-10(13)17)12(18)14-8-3-2-4-9-11(8)16-19-15-9/h2-6,17H,1H3,(H,14,18)/b7-5+,10-6-
InChIKeyLFYLHNSGHGRWDF-ZUVZAJTGSA-N
XLogP3.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide (CID 121299376) is (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide is C/C(=C\C=C(/O)Br)C(=O)Nc1cccc2nsnc12.
What is the InChIKey of (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide?
The InChIKey is LFYLHNSGHGRWDF-ZUVZAJTGSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/c1-7(5-6-10(13)17)12(18)14-8-3-2-4-9-11(8)16-19-15-9/h2-6,17H,1H3,(H,14,18)/b7-5+,10-6-.
What are the key properties of (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide?
(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide has a molecular weight of 340.20 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 121299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).