2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide

C22H26N4O3S — CID 46300693

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCC(C)C
InChIInChI=1S/C22H26N4O3S/c1-4-28-20-11-16(9-10-19(20)29-13-15(2)3)12-23-26-21(27)14-30-22-24-17-7-5-6-8-18(17)25-22/h5-12,15H,4,13-14H2,1-3H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyZTYICJWGOAXUOM-FSJBWODESA-N
MW426.54 g/mol
LogP4.24
Rot. Bonds10

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide (PubChem CID 46300693) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
PubChem CID46300693
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCC(C)C
InChIInChI=1S/C22H26N4O3S/c1-4-28-20-11-16(9-10-19(20)29-13-15(2)3)12-23-26-21(27)14-30-22-24-17-7-5-6-8-18(17)25-22/h5-12,15H,4,13-14H2,1-3H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyZTYICJWGOAXUOM-FSJBWODESA-N
XLogP4.24
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.24
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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]acetamide
CID 39756935
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300427
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029
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-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide (CID 46300693) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCC(C)C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The InChIKey is ZTYICJWGOAXUOM-FSJBWODESA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-28-20-11-16(9-10-19(20)29-13-15(2)3)12-23-26-21(27)14-30-22-24-17-7-5-6-8-18(17)25-22/h5-12,15H,4,13-14H2,1-3H3,(H,24,25)(H,26,27)/b23-12+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).