propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate

C20H20N4O3S — CID 46300570

IUPACpropan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13(2)27-19(26)15-9-7-14(8-10-15)11-21-24-18(25)12-28-20-22-16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyLXCCNHOMCJEBDF-SRZZPIQSSA-N
MW396.47 g/mol
LogP3.37
Rot. Bonds7

About propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate

propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 46300570) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID46300570
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namepropan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13(2)27-19(26)15-9-7-14(8-10-15)11-21-24-18(25)12-28-20-22-16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyLXCCNHOMCJEBDF-SRZZPIQSSA-N
XLogP3.37
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 94844750
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(9-ethylcarbazol-3-yl)methylideneamino]acetamide
CID 1125274
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 6899123
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate (CID 46300570) is propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate is CC(C)OC(=O)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is LXCCNHOMCJEBDF-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13(2)27-19(26)15-9-7-14(8-10-15)11-21-24-18(25)12-28-20-22-16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,25)/b21-11+.
What are the key properties of propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 46300570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).