N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C12H12BrN3O2S — CID 2881195

IUPACN-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1
InChIInChI=1S/C12H12BrN3O2S/c1-7(17)14-12-15-16(8(2)18)11(19-12)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3,(H,14,15,17)
InChIKeyLAQMTNNMMJRASC-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.45
Rot. Bonds1

About N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 2881195) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID2881195
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC NameN-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1
InChIInChI=1S/C12H12BrN3O2S/c1-7(17)14-12-15-16(8(2)18)11(19-12)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3,(H,14,15,17)
InChIKeyLAQMTNNMMJRASC-UHFFFAOYSA-N
XLogP2.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 2881195) is N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1.
What is the InChIKey of N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is LAQMTNNMMJRASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7(17)14-12-15-16(8(2)18)11(19-12)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3,(H,14,15,17).
What are the key properties of N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 342.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 2881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).