N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C17H14Br2N4O2S — CID 136757749

IUPACN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C17H14Br2N4O2S/c1-23-14-5-3-2-4-13(14)21-17(23)26-9-15(24)22-20-8-10-6-11(18)7-12(19)16(10)25/h2-8,25H,9H2,1H3,(H,22,24)/b20-8-
InChIKeyPHICTVBGDPPYOS-ZBKNUEDVSA-N
MW498.20 g/mol
LogP4.05
Rot. Bonds5

About N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 136757749) has the molecular formula C17H14Br2N4O2S and a molecular weight of 498.20 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID136757749
Molecular FormulaC17H14Br2N4O2S
Molecular Weight498.20 g/mol
Exact Mass495.92
IUPAC NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C17H14Br2N4O2S/c1-23-14-5-3-2-4-13(14)21-17(23)26-9-15(24)22-20-8-10-6-11(18)7-12(19)16(10)25/h2-8,25H,9H2,1H3,(H,22,24)/b20-8-
InChIKeyPHICTVBGDPPYOS-ZBKNUEDVSA-N
XLogP4.05
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135605898
N-[(2-ethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354019
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(3-methylphenyl)methylideneamino]acetamide
CID 744970
N-[(4-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354657
N-(2,4-dibromophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4320150
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5450385
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1185074
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3274242
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 3557254

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 136757749) is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is Cn1c(SCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)nc2ccccc21.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is PHICTVBGDPPYOS-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H14Br2N4O2S/c1-23-14-5-3-2-4-13(14)21-17(23)26-9-15(24)22-20-8-10-6-11(18)7-12(19)16(10)25/h2-8,25H,9H2,1H3,(H,22,24)/b20-8-.
What are the key properties of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 498.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 136757749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).