N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C19H19N5O4S — CID 110504809

IUPACN-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S/c1-3-28-17-9-8-13(10-16(17)24(26)27)11-20-22-18(25)12-29-19-21-14-6-4-5-7-15(14)23(19)2/h4-11H,3,12H2,1-2H3,(H,22,25)/b20-11-
InChIKeySISMSDJCWXIVJI-JAIQZWGSSA-N
MW413.46 g/mol
LogP3.12
Rot. Bonds8

About N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 110504809) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID110504809
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S/c1-3-28-17-9-8-13(10-16(17)24(26)27)11-20-22-18(25)12-29-19-21-14-6-4-5-7-15(14)23(19)2/h4-11H,3,12H2,1-2H3,(H,22,25)/b20-11-
InChIKeySISMSDJCWXIVJI-JAIQZWGSSA-N
XLogP3.12
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
N-[(2-ethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354019
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(3-methylphenyl)methylideneamino]acetamide
CID 744970
N-[(4-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354657
methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1185074
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5450385
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1185603
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 136757744
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 110504809) is N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is CCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3n2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is SISMSDJCWXIVJI-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-28-17-9-8-13(10-16(17)24(26)27)11-20-22-18(25)12-29-19-21-14-6-4-5-7-15(14)23(19)2/h4-11H,3,12H2,1-2H3,(H,22,25)/b20-11-.
What are the key properties of N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 413.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 110504809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).