N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

C11H9BrN4O2S3 — CID 137199510

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=S)s1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H9BrN4O2S3/c12-7-1-2-8(17)6(3-7)4-13-14-9(18)5-20-11-16-15-10(19)21-11/h1-4,17H,5H2,(H,14,18)(H,15,19)
InChIKeyKCGGZRCWSIMOLB-UHFFFAOYSA-N
MW405.32 g/mol
LogP2.91
Rot. Bonds5

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 137199510) has the molecular formula C11H9BrN4O2S3 and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID137199510
Molecular FormulaC11H9BrN4O2S3
Molecular Weight405.32 g/mol
Exact Mass403.91
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=S)s1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H9BrN4O2S3/c12-7-1-2-8(17)6(3-7)4-13-14-9(18)5-20-11-16-15-10(19)21-11/h1-4,17H,5H2,(H,14,18)(H,15,19)
InChIKeyKCGGZRCWSIMOLB-UHFFFAOYSA-N
XLogP2.91
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136764585
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700893
5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 135716914
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135650891
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 137199510) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=S)s1)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is KCGGZRCWSIMOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S3/c12-7-1-2-8(17)6(3-7)4-13-14-9(18)5-20-11-16-15-10(19)21-11/h1-4,17H,5H2,(H,14,18)(H,15,19).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 405.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 137199510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).