2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide

C16H10Br2F3N3O2S — CID 136625832

IUPAC2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H10Br2F3N3O2S/c17-10-4-8(13(25)12(18)6-10)7-22-24-15(27)14(26)23-11-3-1-2-9(5-11)16(19,20)21/h1-7,25H,(H,23,26)(H,24,27)/b22-7+
InChIKeyCANXKXORPUDMSV-QPJQQBGISA-N
MW525.14 g/mol
LogP4.83
Rot. Bonds3

About 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 136625832) has the molecular formula C16H10Br2F3N3O2S and a molecular weight of 525.14 g/mol. Its IUPAC name is 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID136625832
Molecular FormulaC16H10Br2F3N3O2S
Molecular Weight525.14 g/mol
Exact Mass522.88
IUPAC Name2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H10Br2F3N3O2S/c17-10-4-8(13(25)12(18)6-10)7-22-24-15(27)14(26)23-11-3-1-2-9(5-11)16(19,20)21/h1-7,25H,(H,23,26)(H,24,27)/b22-7+
InChIKeyCANXKXORPUDMSV-QPJQQBGISA-N
XLogP4.83
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135606781
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
(E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide
CID 135550887
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491246
3-{N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135821559
N-(3-{[(2E)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazinyl]carbonyl}phenyl)-4-fluorobenzamide
CID 135419940
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 135923625
N-(4-fluorophenyl)-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylideneacetamide
CID 136625821
2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136625822
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136625830
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 136625838

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide (CID 136625832) is 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=S)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CANXKXORPUDMSV-QPJQQBGISA-N. The full InChI is InChI=1S/C16H10Br2F3N3O2S/c17-10-4-8(13(25)12(18)6-10)7-22-24-15(27)14(26)23-11-3-1-2-9(5-11)16(19,20)21/h1-7,25H,(H,23,26)(H,24,27)/b22-7+.
What are the key properties of 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 525.14 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 136625832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).