N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

C11H8Br2N4O3S3 — CID 4612399

IUPACN-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C11H8Br2N4O3S3/c1-21-10-15-11(23-16-10)22-4-8(18)14-9-6(12)2-5(17(19)20)3-7(9)13/h2-3H,4H2,1H3,(H,14,18)
InChIKeyPSTZTEXPWIAROG-UHFFFAOYSA-N
MW500.22 g/mol
LogP4.42
Rot. Bonds6

About N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 4612399) has the molecular formula C11H8Br2N4O3S3 and a molecular weight of 500.22 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID4612399
Molecular FormulaC11H8Br2N4O3S3
Molecular Weight500.22 g/mol
Exact Mass497.81
IUPAC NameN-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C11H8Br2N4O3S3/c1-21-10-15-11(23-16-10)22-4-8(18)14-9-6(12)2-5(17(19)20)3-7(9)13/h2-3H,4H2,1H3,(H,14,18)
InChIKeyPSTZTEXPWIAROG-UHFFFAOYSA-N
XLogP4.42
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dibromo-6-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 5105064
N-(4-hydroxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3446883
N-(3,4-difluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3163265
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 55869474
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6492795
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525733
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 2037593
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
N-(2,6-dibromo-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526405

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 4612399) is N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is PSTZTEXPWIAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N4O3S3/c1-21-10-15-11(23-16-10)22-4-8(18)14-9-6(12)2-5(17(19)20)3-7(9)13/h2-3H,4H2,1H3,(H,14,18).
What are the key properties of N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 500.22 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 4612399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).