N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C12H10Br2N4O2S2 — CID 135933652

IUPACN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)s1
InChIInChI=1S/C12H10Br2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4-
InChIKeyVYYGKJVXZRYRCQ-TVPGTPATSA-N
MW466.18 g/mol
LogP3.32
Rot. Bonds5

About N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 135933652) has the molecular formula C12H10Br2N4O2S2 and a molecular weight of 466.18 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID135933652
Molecular FormulaC12H10Br2N4O2S2
Molecular Weight466.18 g/mol
Exact Mass463.86
IUPAC NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)s1
InChIInChI=1S/C12H10Br2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4-
InChIKeyVYYGKJVXZRYRCQ-TVPGTPATSA-N
XLogP3.32
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.18
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597829
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 136726946
2-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597827
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6282245
N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3786549
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6371276
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135650577
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6176282

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 135933652) is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)s1.
What is the InChIKey of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is VYYGKJVXZRYRCQ-TVPGTPATSA-N. The full InChI is InChI=1S/C12H10Br2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4-.
What are the key properties of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 466.18 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135933652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).