2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide

C18H17BrN4O3S — CID 110509319

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C18H17BrN4O3S/c1-25-15-8-12(19)7-11(17(15)26-2)9-20-23-16(24)10-27-18-21-13-5-3-4-6-14(13)22-18/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)/b20-9-
InChIKeyZJVLVEHCKZRVSY-UKWGHVSLSA-N
MW449.33 g/mol
LogP3.59
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 110509319) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID110509319
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C18H17BrN4O3S/c1-25-15-8-12(19)7-11(17(15)26-2)9-20-23-16(24)10-27-18-21-13-5-3-4-6-14(13)22-18/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)/b20-9-
InChIKeyZJVLVEHCKZRVSY-UKWGHVSLSA-N
XLogP3.59
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300595
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-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
CID 110509326
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 6899123

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide (CID 110509319) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(Br)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)c1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZJVLVEHCKZRVSY-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-25-15-8-12(19)7-11(17(15)26-2)9-20-23-16(24)10-27-18-21-13-5-3-4-6-14(13)22-18/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)/b20-9-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 449.33 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110509319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).