5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C18H17N3O2S — CID 24752936

IUPAC5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2
InChIInChI=1S/C18H17N3O2S/c1-3-11-4-9-15-14(10-11)18(17(22)19-15)21-20-16(24-18)12-5-7-13(23-2)8-6-12/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyFDIIFPSGYRSERJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.06
Rot. Bonds3

About 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24752936) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24752936
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2
InChIInChI=1S/C18H17N3O2S/c1-3-11-4-9-15-14(10-11)18(17(22)19-15)21-20-16(24-18)12-5-7-13(23-2)8-6-12/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyFDIIFPSGYRSERJ-UHFFFAOYSA-N
XLogP3.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24752936) is 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCc1ccc2c(c1)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2.
What is the InChIKey of 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is FDIIFPSGYRSERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-11-4-9-15-14(10-11)18(17(22)19-15)21-20-16(24-18)12-5-7-13(23-2)8-6-12/h4-10,21H,3H2,1-2H3,(H,19,22).
What are the key properties of 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24752936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).