ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C13H14BrN3O2S2 — CID 60600433

IUPACethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-3-19-11(18)8(2)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyLHZIOTWGLGAUTP-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 60600433) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID60600433
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Nameethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-3-19-11(18)8(2)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyLHZIOTWGLGAUTP-UHFFFAOYSA-N
XLogP4.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 93126141
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 24520738
N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134052425
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 42971507
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17404724
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 9221271
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 60600433) is ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(Nc2cccc(Br)c2)s1.
What is the InChIKey of ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is LHZIOTWGLGAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-3-19-11(18)8(2)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 388.31 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 60600433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).