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

C11H9ClN2O2S2 — CID 23007059

IUPAC3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN2O2S2/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)
InChIKeyCMYVAMJLGPAAEE-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.43
Rot. Bonds5

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

3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23007059) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23007059
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN2O2S2/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)
InChIKeyCMYVAMJLGPAAEE-UHFFFAOYSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007066
2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 175031575
3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007007
5-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 68801294
5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
CID 170703338
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729813
2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
CID 166218686
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956
2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140336
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]hydrazine;hydrochloride
CID 45265519

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 23007059) is 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is CMYVAMJLGPAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/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-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 300.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23007059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).