2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide

C18H17N5O5S — CID 110509329

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H17N5O5S/c1-27-15-8-11(7-14(23(25)26)17(15)28-2)9-19-22-16(24)10-29-18-20-12-5-3-4-6-13(12)21-18/h3-9H,10H2,1-2H3,(H,20,21)(H,22,24)/b19-9-
InChIKeyHCGAUKQYFWLUGG-OCKHKDLRSA-N
MW415.43 g/mol
LogP2.73
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 110509329) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID110509329
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H17N5O5S/c1-27-15-8-11(7-14(23(25)26)17(15)28-2)9-19-22-16(24)10-29-18-20-12-5-3-4-6-13(12)21-18/h3-9H,10H2,1-2H3,(H,20,21)(H,22,24)/b19-9-
InChIKeyHCGAUKQYFWLUGG-OCKHKDLRSA-N
XLogP2.73
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.73
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'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
CID 110509326
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 110509319
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]acetamide
CID 39756935
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide (CID 110509329) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is HCGAUKQYFWLUGG-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-27-15-8-11(7-14(23(25)26)17(15)28-2)9-19-22-16(24)10-29-18-20-12-5-3-4-6-13(12)21-18/h3-9H,10H2,1-2H3,(H,20,21)(H,22,24)/b19-9-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 415.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 110509329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).