N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C18H17BrN4O2S — CID 5344453

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C18H17BrN4O2S/c1-23-15-6-4-3-5-14(15)21-18(23)26-11-17(24)22-20-10-12-9-13(19)7-8-16(12)25-2/h3-10H,11H2,1-2H3,(H,22,24)/b20-10+
InChIKeyMHXVZRLLNIREGR-KEBDBYFISA-N
MW433.33 g/mol
LogP3.59
Rot. Bonds6

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 5344453) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID5344453
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C18H17BrN4O2S/c1-23-15-6-4-3-5-14(15)21-18(23)26-11-17(24)22-20-10-12-9-13(19)7-8-16(12)25-2/h3-10H,11H2,1-2H3,(H,22,24)/b20-10+
InChIKeyMHXVZRLLNIREGR-KEBDBYFISA-N
XLogP3.59
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 5344453) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1C.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is MHXVZRLLNIREGR-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-23-15-6-4-3-5-14(15)21-18(23)26-11-17(24)22-20-10-12-9-13(19)7-8-16(12)25-2/h3-10H,11H2,1-2H3,(H,22,24)/b20-10+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 433.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 5344453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).