2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

C18H18N4O3S — CID 135642403

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C18H18N4O3S/c1-11(12-7-8-15(23)16(9-12)25-2)21-22-17(24)10-26-18-19-13-5-3-4-6-14(13)20-18/h3-9,23H,10H2,1-2H3,(H,19,20)(H,22,24)/b21-11+
InChIKeyQODVBPOSQBBABV-SRZZPIQSSA-N
MW370.43 g/mol
LogP2.91
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 135642403) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID135642403
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C18H18N4O3S/c1-11(12-7-8-15(23)16(9-12)25-2)21-22-17(24)10-26-18-19-13-5-3-4-6-14(13)20-18/h3-9,23H,10H2,1-2H3,(H,19,20)(H,22,24)/b21-11+
InChIKeyQODVBPOSQBBABV-SRZZPIQSSA-N
XLogP2.91
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (CID 135642403) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is COc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is QODVBPOSQBBABV-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11(12-7-8-15(23)16(9-12)25-2)21-22-17(24)10-26-18-19-13-5-3-4-6-14(13)20-18/h3-9,23H,10H2,1-2H3,(H,19,20)(H,22,24)/b21-11+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).