5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C17H15N3OS — CID 3136571

IUPAC5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIInChI=1S/C17H15N3OS/c1-2-11-8-9-14-13(10-11)17(16(21)18-14)20-19-15(22-17)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3,(H,18,21)
InChIKeyICJWVAKZQXYHBB-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.05
Rot. Bonds2

About 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 3136571) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID3136571
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIInChI=1S/C17H15N3OS/c1-2-11-8-9-14-13(10-11)17(16(21)18-14)20-19-15(22-17)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3,(H,18,21)
InChIKeyICJWVAKZQXYHBB-UHFFFAOYSA-N
XLogP3.05
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 3136571) is 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2.
What is the InChIKey of 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is ICJWVAKZQXYHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-2-11-8-9-14-13(10-11)17(16(21)18-14)20-19-15(22-17)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3,(H,18,21).
What are the key properties of 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 3136571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).