N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C18H18N4O3S — CID 136757744

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C\c2ccc(O)c(O)c2)nc2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-2-22-14-6-4-3-5-13(14)20-18(22)26-11-17(25)21-19-10-12-7-8-15(23)16(24)9-12/h3-10,23-24H,2,11H2,1H3,(H,21,25)/b19-10-
InChIKeyAUPMRKSRRMCWHH-GRSHGNNSSA-N
MW370.43 g/mol
LogP2.71
Rot. Bonds6

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 136757744) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID136757744
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C\c2ccc(O)c(O)c2)nc2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-2-22-14-6-4-3-5-13(14)20-18(22)26-11-17(25)21-19-10-12-7-8-15(23)16(24)9-12/h3-10,23-24H,2,11H2,1H3,(H,21,25)/b19-10-
InChIKeyAUPMRKSRRMCWHH-GRSHGNNSSA-N
XLogP2.71
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136689651
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1185603
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2-hydroxy-5-methylideneboranylphenyl)methylideneamino]acetamide
CID 172961854
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
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
4-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 137022224
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 136757744) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)N/N=C\c2ccc(O)c(O)c2)nc2ccccc21.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is AUPMRKSRRMCWHH-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-2-22-14-6-4-3-5-13(14)20-18(22)26-11-17(25)21-19-10-12-7-8-15(23)16(24)9-12/h3-10,23-24H,2,11H2,1H3,(H,21,25)/b19-10-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 370.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 136757744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).