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

C13H14BrN3O2S2 — CID 2235629

IUPACethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(Br)cc1)Sc1nnc(N)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-19-11(18)10(20-13-17-16-12(15)21-13)7-8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyXONQUYVZBWPEIS-SNVBAGLBSA-N
MW388.31 g/mol
LogP3.15
Rot. Bonds6

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

ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate (PubChem CID 2235629) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate
PubChem CID2235629
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Nameethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(Br)cc1)Sc1nnc(N)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-19-11(18)10(20-13-17-16-12(15)21-13)7-8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyXONQUYVZBWPEIS-SNVBAGLBSA-N
XLogP3.15
TPSA78.10 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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23857909
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanehydrazide
CID 63580902
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23914415
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate
CID 75458742
ethyl 3-(4-bromophenyl)-2-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 59096930

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate?
The IUPAC name of ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate (CID 2235629) is ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate is CCOC(=O)[C@@H](Cc1ccc(Br)cc1)Sc1nnc(N)s1.
What is the InChIKey of ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate?
The InChIKey is XONQUYVZBWPEIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-2-19-11(18)10(20-13-17-16-12(15)21-13)7-8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate?
ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate has a molecular weight of 388.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 2235629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).