3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C11H9BrN2O2S2 — CID 23007066

IUPAC3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C11H9BrN2O2S2/c12-8-3-1-2-7(6-8)10-13-14-11(18-10)17-5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyDZPHZACHSLRGNL-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.53
Rot. Bonds5

About 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23007066) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23007066
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C11H9BrN2O2S2/c12-8-3-1-2-7(6-8)10-13-14-11(18-10)17-5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyDZPHZACHSLRGNL-UHFFFAOYSA-N
XLogP3.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007059
3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007007
3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82308929
5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
CID 170703338
(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
CID 119321153
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
CID 84606686
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 43976222
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 23007066) is 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is DZPHZACHSLRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c12-8-3-1-2-7(6-8)10-13-14-11(18-10)17-5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 345.24 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23007066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).