N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide

C21H23N5O5S — CID 110523018

IUPACN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3nc(SC(C)C)[nH]c3c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C21H23N5O5S/c1-5-31-18-9-13(8-17(26(28)29)19(18)30-4)11-22-25-20(27)14-6-7-15-16(10-14)24-21(23-15)32-12(2)3/h6-12H,5H2,1-4H3,(H,23,24)(H,25,27)/b22-11-
InChIKeyJSERSCHGMSKUQD-JJFYIABZSA-N
MW457.51 g/mol
LogP4.14
Rot. Bonds9

About N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide

N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide (PubChem CID 110523018) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
PubChem CID110523018
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3nc(SC(C)C)[nH]c3c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C21H23N5O5S/c1-5-31-18-9-13(8-17(26(28)29)19(18)30-4)11-22-25-20(27)14-6-7-15-16(10-14)24-21(23-15)32-12(2)3/h6-12H,5H2,1-4H3,(H,23,24)(H,25,27)/b22-11-
InChIKeyJSERSCHGMSKUQD-JJFYIABZSA-N
XLogP4.14
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
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'}

Analyze N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[(Z)-(4-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523076
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514737
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523066
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
CID 110509326
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide (CID 110523018) is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3nc(SC(C)C)[nH]c3c2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The InChIKey is JSERSCHGMSKUQD-JJFYIABZSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-5-31-18-9-13(8-17(26(28)29)19(18)30-4)11-22-25-20(27)14-6-7-15-16(10-14)24-21(23-15)32-12(2)3/h6-12H,5H2,1-4H3,(H,23,24)(H,25,27)/b22-11-.
What are the key properties of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110523018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).