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

C21H17N3OS — CID 2861516

IUPAC5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2
InChIInChI=1S/C21H17N3OS/c1-2-13-10-11-18-17(12-13)21(20(25)22-18)24-23-19(26-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12,24H,2H2,1H3,(H,22,25)
InChIKeyFXTVKHHEAAQZHM-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.21
Rot. Bonds2

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

5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 2861516) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID2861516
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2
InChIInChI=1S/C21H17N3OS/c1-2-13-10-11-18-17(12-13)21(20(25)22-18)24-23-19(26-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12,24H,2H2,1H3,(H,22,25)
InChIKeyFXTVKHHEAAQZHM-UHFFFAOYSA-N
XLogP4.21
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.21
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'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 2861516) is 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2.
What is the InChIKey of 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is FXTVKHHEAAQZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-2-13-10-11-18-17(12-13)21(20(25)22-18)24-23-19(26-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12,24H,2H2,1H3,(H,22,25).
What are the key properties of 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 359.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5'-naphthalen-1-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 2861516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).