N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C13H12BrN3O2S — CID 4531211

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)NN=Cc2cc(Br)ccc2O)cs1
InChIInChI=1S/C13H12BrN3O2S/c1-8-16-11(7-20-8)5-13(19)17-15-6-9-4-10(14)2-3-12(9)18/h2-4,6-7,18H,5H2,1H3,(H,17,19)
InChIKeyANWAZZIKMFNRAQ-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.61
Rot. Bonds4

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 4531211) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID4531211
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)NN=Cc2cc(Br)ccc2O)cs1
InChIInChI=1S/C13H12BrN3O2S/c1-8-16-11(7-20-8)5-13(19)17-15-6-9-4-10(14)2-3-12(9)18/h2-4,6-7,18H,5H2,1H3,(H,17,19)
InChIKeyANWAZZIKMFNRAQ-UHFFFAOYSA-N
XLogP2.61
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463662
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463667
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463664
N-[(4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4007901
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700893
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6069223
N-[(2,6-dichlorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5106080
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4843582
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9464092
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 4531211) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)NN=Cc2cc(Br)ccc2O)cs1.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is ANWAZZIKMFNRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-8-16-11(7-20-8)5-13(19)17-15-6-9-4-10(14)2-3-12(9)18/h2-4,6-7,18H,5H2,1H3,(H,17,19).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 354.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 4531211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).