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

C18H17N5O5S — CID 110522849

IUPACN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCOc1c(OC)cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O5S/c1-3-28-16-14(23(25)26)6-10(7-15(16)27-2)9-19-22-17(24)11-4-5-12-13(8-11)21-18(29)20-12/h4-9H,3H2,1-2H3,(H,22,24)(H2,20,21,29)/b19-9-
InChIKeyFZDYCCVIVIZXOD-OCKHKDLRSA-N
MW415.43 g/mol
LogP3.30
Rot. Bonds7

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

N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522849) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522849
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCOc1c(OC)cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O5S/c1-3-28-16-14(23(25)26)6-10(7-15(16)27-2)9-19-22-17(24)11-4-5-12-13(8-11)21-18(29)20-12/h4-9H,3H2,1-2H3,(H,22,24)(H2,20,21,29)/b19-9-
InChIKeyFZDYCCVIVIZXOD-OCKHKDLRSA-N
XLogP3.30
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 136874336
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514737
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523018

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522849) is N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is CCOc1c(OC)cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is FZDYCCVIVIZXOD-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-3-28-16-14(23(25)26)6-10(7-15(16)27-2)9-19-22-17(24)11-4-5-12-13(8-11)21-18(29)20-12/h4-9H,3H2,1-2H3,(H,22,24)(H2,20,21,29)/b19-9-.
What are the key properties of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).