2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone

C11H10BrN3O2S — CID 1493620

IUPAC2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone
SMILES[H]/N=c1\sc(Br)nn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H10BrN3O2S/c1-17-8-4-2-7(3-5-8)9(16)6-15-11(13)18-10(12)14-15/h2-5,13H,6H2,1H3/b13-11-
InChIKeyIDXISYSEBVOUEU-QBFSEMIESA-N
MW328.19 g/mol
LogP2.08
Rot. Bonds4

About 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone

2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 1493620) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID1493620
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone
SMILES[H]/N=c1\sc(Br)nn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H10BrN3O2S/c1-17-8-4-2-7(3-5-8)9(16)6-15-11(13)18-10(12)14-15/h2-5,13H,6H2,1H3/b13-11-
InChIKeyIDXISYSEBVOUEU-QBFSEMIESA-N
XLogP2.08
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17037441
2-(2-imino-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 44789313
2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 17036812
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687
6-methoxy-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061881
2-(6-imino-2,4-dimethylpyrimidin-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17369955
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 9421908
2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17386099
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1-(4-methoxyphenyl)-2-(5-trimethylsilyltetrazol-2-yl)ethanone
CID 12824904
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 173113547

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone (CID 1493620) is 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone is [H]/N=c1\sc(Br)nn1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is IDXISYSEBVOUEU-QBFSEMIESA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-17-8-4-2-7(3-5-8)9(16)6-15-11(13)18-10(12)14-15/h2-5,13H,6H2,1H3/b13-11-.
What are the key properties of 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 328.19 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1493620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).