N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

C17H16N4O3S — CID 136874336

IUPACN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)ccc1O
InChIInChI=1S/C17H16N4O3S/c1-2-24-15-7-10(3-6-14(15)22)9-18-21-16(23)11-4-5-12-13(8-11)20-17(25)19-12/h3-9,22H,2H2,1H3,(H,21,23)(H2,19,20,25)/b18-9-
InChIKeyFFAOMLQSLDYYDT-NVMNQCDNSA-N
MW356.41 g/mol
LogP3.09
Rot. Bonds5

About N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 136874336) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID136874336
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)ccc1O
InChIInChI=1S/C17H16N4O3S/c1-2-24-15-7-10(3-6-14(15)22)9-18-21-16(23)11-4-5-12-13(8-11)20-17(25)19-12/h3-9,22H,2H2,1H3,(H,21,23)(H2,19,20,25)/b18-9-
InChIKeyFFAOMLQSLDYYDT-NVMNQCDNSA-N
XLogP3.09
TPSA102.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135615883
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135538343
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 136787307
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
CID 801166
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 136874336) is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)ccc1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is FFAOMLQSLDYYDT-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-15-7-10(3-6-14(15)22)9-18-21-16(23)11-4-5-12-13(8-11)20-17(25)19-12/h3-9,22H,2H2,1H3,(H,21,23)(H2,19,20,25)/b18-9-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 136874336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).