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

C12H11BrFN3O2S2 — CID 2701531

IUPAC2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)COc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H11BrFN3O2S2/c1-2-20-12-17-16-11(21-12)15-10(18)6-19-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,18)
InChIKeyCXUGJXZFPWGEJX-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.57
Rot. Bonds6

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

2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2701531) has the molecular formula C12H11BrFN3O2S2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2701531
Molecular FormulaC12H11BrFN3O2S2
Molecular Weight392.28 g/mol
Exact Mass390.95
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)COc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H11BrFN3O2S2/c1-2-20-12-17-16-11(21-12)15-10(18)6-19-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,18)
InChIKeyCXUGJXZFPWGEJX-UHFFFAOYSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218080
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7920097
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19219897
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
2-(2,4-dibromophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19171299
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 44963129
2-(4-bromo-2-ethylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202963
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
2-(4-bromo-2-fluorophenoxy)-N-(5-methyl-2-pyridinyl)acetamide
CID 46651554
2-(4-bromo-2-fluorophenoxy)-N-(2-ethylphenyl)acetamide
CID 26036611
2-benzhydryloxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 39910044

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2701531) is 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)COc2ccc(Br)cc2F)s1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is CXUGJXZFPWGEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S2/c1-2-20-12-17-16-11(21-12)15-10(18)6-19-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,18).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 392.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2701531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).