2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid

C13H14N2O2S3 — CID 105345292

IUPAC2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCSc1nnc(SCc2ccc(C(C)C(=O)O)cc2)s1
InChIInChI=1S/C13H14N2O2S3/c1-8(11(16)17)10-5-3-9(4-6-10)7-19-13-15-14-12(18-2)20-13/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyMIUVEXOXZNOYHE-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.74
Rot. Bonds6

About 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345292) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345292
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC Name2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCSc1nnc(SCc2ccc(C(C)C(=O)O)cc2)s1
InChIInChI=1S/C13H14N2O2S3/c1-8(11(16)17)10-5-3-9(4-6-10)7-19-13-15-14-12(18-2)20-13/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyMIUVEXOXZNOYHE-UHFFFAOYSA-N
XLogP3.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345290
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid (CID 105345292) is 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid is CSc1nnc(SCc2ccc(C(C)C(=O)O)cc2)s1.
What is the InChIKey of 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is MIUVEXOXZNOYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S3/c1-8(11(16)17)10-5-3-9(4-6-10)7-19-13-15-14-12(18-2)20-13/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 326.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).