2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide

C19H19BN4O2S — CID 172961854

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide
SMILESC=Bc1ccc(O)c(/C=N/NC(=O)CSc2nc3ccccc3n2CC)c1
InChIInChI=1S/C19H19BN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(26)23-21-11-13-10-14(20-2)8-9-17(13)25/h4-11,25H,2-3,12H2,1H3,(H,23,26)/b21-11+
InChIKeySBLCVLHQNOMZQH-SRZZPIQSSA-N
MW378.27 g/mol
LogP1.77
Rot. Bonds7

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide (PubChem CID 172961854) has the molecular formula C19H19BN4O2S and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide
PubChem CID172961854
Molecular FormulaC19H19BN4O2S
Molecular Weight378.27 g/mol
Exact Mass378.13
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide
SMILESC=Bc1ccc(O)c(/C=N/NC(=O)CSc2nc3ccccc3n2CC)c1
InChIInChI=1S/C19H19BN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(26)23-21-11-13-10-14(20-2)8-9-17(13)25/h4-11,25H,2-3,12H2,1H3,(H,23,26)/b21-11+
InChIKeySBLCVLHQNOMZQH-SRZZPIQSSA-N
XLogP1.77
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 136757744
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5392838
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 5450693
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1185603
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2875233
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135657295
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1243022
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide (CID 172961854) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide is C=Bc1ccc(O)c(/C=N/NC(=O)CSc2nc3ccccc3n2CC)c1.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide?
The InChIKey is SBLCVLHQNOMZQH-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19BN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(26)23-21-11-13-10-14(20-2)8-9-17(13)25/h4-11,25H,2-3,12H2,1H3,(H,23,26)/b21-11+.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide has a molecular weight of 378.27 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 172961854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).