N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide

C17H12BrN5O3S — CID 136782190

IUPACN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H12BrN5O3S/c18-12-6-7-13(24)11(8-12)9-19-21-15(26)14(25)20-17-23-22-16(27-17)10-4-2-1-3-5-10/h1-9,24H,(H,21,26)(H,20,23,25)/b19-9-
InChIKeyZHGMDLXECRFAMX-OCKHKDLRSA-N
MW446.29 g/mol
LogP2.76
Rot. Bonds4

About N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide

N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide (PubChem CID 136782190) has the molecular formula C17H12BrN5O3S and a molecular weight of 446.29 g/mol. Its IUPAC name is N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
PubChem CID136782190
Molecular FormulaC17H12BrN5O3S
Molecular Weight446.29 g/mol
Exact Mass444.98
IUPAC NameN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H12BrN5O3S/c18-12-6-7-13(24)11(8-12)9-19-21-15(26)14(25)20-17-23-22-16(27-17)10-4-2-1-3-5-10/h1-9,24H,(H,21,26)(H,20,23,25)/b19-9-
InChIKeyZHGMDLXECRFAMX-OCKHKDLRSA-N
XLogP2.76
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N'-[(E)-(2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 135678785
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 135615229
N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 4640177
N'-[(Z)-1H-indol-3-ylmethylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 136697606
N'-[(4-chlorophenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3709112
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 6261906
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3740973
N-(4-acetamidophenyl)-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135606590
N-(4-acetamidophenyl)-N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4578192
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 135615725
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135738438
[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3841025

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The IUPAC name of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide (CID 136782190) is N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide.
What is the SMILES notation for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The canonical SMILES for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide is O=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The InChIKey is ZHGMDLXECRFAMX-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H12BrN5O3S/c18-12-6-7-13(24)11(8-12)9-19-21-15(26)14(25)20-17-23-22-16(27-17)10-4-2-1-3-5-10/h1-9,24H,(H,21,26)(H,20,23,25)/b19-9-.
What are the key properties of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide has a molecular weight of 446.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide is sourced from PubChem (CID 136782190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).