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

C12H10N4O2S — CID 82488991

IUPAC3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESN#Cc1ccccc1Nc1nnc(CCC(=O)O)s1
InChIInChI=1S/C12H10N4O2S/c13-7-8-3-1-2-4-9(8)14-12-16-15-10(19-12)5-6-11(17)18/h1-4H,5-6H2,(H,14,16)(H,17,18)
InChIKeySWPGRYTYVRGFCK-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.17
Rot. Bonds5

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

3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 82488991) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID82488991
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESN#Cc1ccccc1Nc1nnc(CCC(=O)O)s1
InChIInChI=1S/C12H10N4O2S/c13-7-8-3-1-2-4-9(8)14-12-16-15-10(19-12)5-6-11(17)18/h1-4H,5-6H2,(H,14,16)(H,17,18)
InChIKeySWPGRYTYVRGFCK-UHFFFAOYSA-N
XLogP2.17
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564
5-benzyl-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 13380651
4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 39187222
methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate
CID 96666715
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
N-[5-(2-cyanoanilino)-2-pyridinyl]-3-phenylpropanamide
CID 113037072
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24589589

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid (CID 82488991) is 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid is N#Cc1ccccc1Nc1nnc(CCC(=O)O)s1.
What is the InChIKey of 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is SWPGRYTYVRGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c13-7-8-3-1-2-4-9(8)14-12-16-15-10(19-12)5-6-11(17)18/h1-4H,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid?
3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 82488991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).