2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C12H12BrN3OS2 — CID 1245551

IUPAC2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyHAYCUSZDUHSOBN-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.59
Rot. Bonds5

About 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 1245551) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID1245551
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC Name2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyHAYCUSZDUHSOBN-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17320528
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050007
2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759898
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 1245551) is 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)Cc2ccc(Br)cc2)s1.
What is the InChIKey of 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HAYCUSZDUHSOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17).
What are the key properties of 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 358.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 1245551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).