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

C19H19N3OS — CID 4917811

IUPAC1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C19H19N3OS/c1-2-3-13-22-16-12-8-7-11-15(16)19(18(22)23)21-20-17(24-19)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3
InChIKeyUZWNINAIFFTNSD-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.68
Rot. Bonds4

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

1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 4917811) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID4917811
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C19H19N3OS/c1-2-3-13-22-16-12-8-7-11-15(16)19(18(22)23)21-20-17(24-19)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3
InChIKeyUZWNINAIFFTNSD-UHFFFAOYSA-N
XLogP3.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 4917811) is 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CCCCN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21.
What is the InChIKey of 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is UZWNINAIFFTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-2-3-13-22-16-12-8-7-11-15(16)19(18(22)23)21-20-17(24-19)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3.
What are the key properties of 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 337.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 4917811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).