[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

C12H10BrN3O3S2 — CID 2474141

IUPAC[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESNc1nnc(SCC(=O)OCC(=O)c2ccccc2Br)s1
InChIInChI=1S/C12H10BrN3O3S2/c13-8-4-2-1-3-7(8)9(17)5-19-10(18)6-20-12-16-15-11(14)21-12/h1-4H,5-6H2,(H2,14,15)
InChIKeyUBEAALHLNQFUGS-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.40
Rot. Bonds6

About [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 2474141) has the molecular formula C12H10BrN3O3S2 and a molecular weight of 388.27 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID2474141
Molecular FormulaC12H10BrN3O3S2
Molecular Weight388.27 g/mol
Exact Mass386.93
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESNc1nnc(SCC(=O)OCC(=O)c2ccccc2Br)s1
InChIInChI=1S/C12H10BrN3O3S2/c13-8-4-2-1-3-7(8)9(17)5-19-10(18)6-20-12-16-15-11(14)21-12/h1-4H,5-6H2,(H2,14,15)
InChIKeyUBEAALHLNQFUGS-UHFFFAOYSA-N
XLogP2.40
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 2474141) is [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is Nc1nnc(SCC(=O)OCC(=O)c2ccccc2Br)s1.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is UBEAALHLNQFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3S2/c13-8-4-2-1-3-7(8)9(17)5-19-10(18)6-20-12-16-15-11(14)21-12/h1-4H,5-6H2,(H2,14,15).
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
[2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 388.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2474141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).