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

C12H12N2O2S2 — CID 23007007

IUPAC3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1-c1nnc(SCCC(=O)O)s1
InChIInChI=1S/C12H12N2O2S2/c1-8-4-2-3-5-9(8)11-13-14-12(18-11)17-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyIXNRAKAPINMFAE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.08
Rot. Bonds5

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

3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23007007) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23007007
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1-c1nnc(SCCC(=O)O)s1
InChIInChI=1S/C12H12N2O2S2/c1-8-4-2-3-5-9(8)11-13-14-12(18-11)17-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyIXNRAKAPINMFAE-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007095
3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007059
3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007066
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956
5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
CID 170703338
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643
N-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1444705
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 115659222

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 23007007) is 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is Cc1ccccc1-c1nnc(SCCC(=O)O)s1.
What is the InChIKey of 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is IXNRAKAPINMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-4-2-3-5-9(8)11-13-14-12(18-11)17-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23007007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).