2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide

C10H5Br3ClN3OS — CID 19256598

IUPAC2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)C(Br)(Br)Br
InChIInChI=1S/C10H5Br3ClN3OS/c11-10(12,13)8(18)15-9-17-16-7(19-9)5-3-1-2-4-6(5)14/h1-4H,(H,15,17,18)
InChIKeyWCQSZRDTGSIAAT-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.64
Rot. Bonds2

About 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide

2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 19256598) has the molecular formula C10H5Br3ClN3OS and a molecular weight of 490.40 g/mol. Its IUPAC name is 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID19256598
Molecular FormulaC10H5Br3ClN3OS
Molecular Weight490.40 g/mol
Exact Mass486.74
IUPAC Name2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)C(Br)(Br)Br
InChIInChI=1S/C10H5Br3ClN3OS/c11-10(12,13)8(18)15-9-17-16-7(19-9)5-3-1-2-4-6(5)14/h1-4H,(H,15,17,18)
InChIKeyWCQSZRDTGSIAAT-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591
(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 119745126
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140
[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
CID 10827169
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 754569
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119301279
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 176585431
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfamoyl)acetamide
CID 131963165
5,6-dichloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 60576166
(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 122134190
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 119301292

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 19256598) is 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)C(Br)(Br)Br.
What is the InChIKey of 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WCQSZRDTGSIAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br3ClN3OS/c11-10(12,13)8(18)15-9-17-16-7(19-9)5-3-1-2-4-6(5)14/h1-4H,(H,15,17,18).
What are the key properties of 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 490.40 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 19256598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).