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

C13H13N3O2S — CID 98019188

IUPAC3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(N2CCc3ccccc32)s1
InChIInChI=1S/C13H13N3O2S/c17-12(18)6-5-11-14-15-13(19-11)16-8-7-9-3-1-2-4-10(9)16/h1-4H,5-8H2,(H,17,18)
InChIKeyANMZIKGGDYPXLU-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.25
Rot. Bonds4

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

3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 98019188) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID98019188
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(N2CCc3ccccc32)s1
InChIInChI=1S/C13H13N3O2S/c17-12(18)6-5-11-14-15-13(19-11)16-8-7-9-3-1-2-4-10(9)16/h1-4H,5-8H2,(H,17,18)
InChIKeyANMZIKGGDYPXLU-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161957
4-chloro-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688286
4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122075877
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
1-(2,3-dihydroindol-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388352
2-(2,3-dihydroindol-1-yl)quinoline-4-carboxylic acid
CID 50806091
2-[6-(2,3-dihydroindol-1-yl)-3-pyridinyl]ethanol
CID 102546944
2-(2,3-dihydroindol-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82124117
1-[2-(2,3-dihydroindol-1-yl)-1,3-thiazol-5-yl]ethanol
CID 62752443
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-[2-(2,3-dihydroindol-1-yl)phenyl]propan-1-one
CID 86070231

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid (CID 98019188) is 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid is O=C(O)CCc1nnc(N2CCc3ccccc32)s1.
What is the InChIKey of 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is ANMZIKGGDYPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12(18)6-5-11-14-15-13(19-11)16-8-7-9-3-1-2-4-10(9)16/h1-4H,5-8H2,(H,17,18).
What are the key properties of 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid?
3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydroindol-1-yl)-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 98019188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).