3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid

C12H11N3O3S — CID 82058157

IUPAC3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nnc(NC(=O)c2ccccc2)s1
InChIInChI=1S/C12H11N3O3S/c16-10(17)7-6-9-14-15-12(19-9)13-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,13,15,18)
InChIKeyJZDKHLSAECAVGK-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.81
Rot. Bonds5

About 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid

3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid (PubChem CID 82058157) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
PubChem CID82058157
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nnc(NC(=O)c2ccccc2)s1
InChIInChI=1S/C12H11N3O3S/c16-10(17)7-6-9-14-15-12(19-9)13-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,13,15,18)
InChIKeyJZDKHLSAECAVGK-UHFFFAOYSA-N
XLogP1.81
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-[5-(2-cyanoanilino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82488991
4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153333
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
4-chloro-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319563
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
4-ethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109769
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid (CID 82058157) is 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid is O=C(O)CCc1nnc(NC(=O)c2ccccc2)s1.
What is the InChIKey of 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid?
The InChIKey is JZDKHLSAECAVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-10(17)7-6-9-14-15-12(19-9)13-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,13,15,18).
What are the key properties of 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid?
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid is sourced from PubChem (CID 82058157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).