(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide

C19H14BrN7O2S — CID 25015379

IUPAC(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide
SMILESO=C(Nc1nc2ccccc2[nH]1)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1nccs1
InChIInChI=1S/C19H14BrN7O2S/c20-11-5-7-12(8-6-11)26-27-15(17(29)25-19-21-9-10-30-19)16(28)24-18-22-13-3-1-2-4-14(13)23-18/h1-10,26H,(H,21,25,29)(H2,22,23,24,28)/b27-15+
InChIKeyVWVFEXLTFRUVDA-JFLMPSFJSA-N
MW484.34 g/mol
LogP3.83
Rot. Bonds6

About (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide

(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide (PubChem CID 25015379) has the molecular formula C19H14BrN7O2S and a molecular weight of 484.34 g/mol. Its IUPAC name is (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound Name(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide
PubChem CID25015379
Molecular FormulaC19H14BrN7O2S
Molecular Weight484.34 g/mol
Exact Mass483.01
IUPAC Name(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide
SMILESO=C(Nc1nc2ccccc2[nH]1)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1nccs1
InChIInChI=1S/C19H14BrN7O2S/c20-11-5-7-12(8-6-11)26-27-15(17(29)25-19-21-9-10-30-19)16(28)24-18-22-13-3-1-2-4-14(13)23-18/h1-10,26H,(H,21,25,29)(H2,22,23,24,28)/b27-15+
InChIKeyVWVFEXLTFRUVDA-JFLMPSFJSA-N
XLogP3.83
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide?
The IUPAC name of (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide (CID 25015379) is (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide is O=C(Nc1nc2ccccc2[nH]1)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1nccs1.
What is the InChIKey of (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide?
The InChIKey is VWVFEXLTFRUVDA-JFLMPSFJSA-N. The full InChI is InChI=1S/C19H14BrN7O2S/c20-11-5-7-12(8-6-11)26-27-15(17(29)25-19-21-9-10-30-19)16(28)24-18-22-13-3-1-2-4-14(13)23-18/h1-10,26H,(H,21,25,29)(H2,22,23,24,28)/b27-15+.
What are the key properties of (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide?
(2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide has a molecular weight of 484.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1H-benzimidazol-2-yl)-2-[(4-bromophenyl)hydrazinylidene]-N'-(1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 25015379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).