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

C23H19N3O2S — CID 24754176

IUPAC1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)21-24-25-23(29-21)19-9-5-6-10-20(19)26(22(23)27)15-16-7-3-2-4-8-16/h2-14,25H,15H2,1H3
InChIKeyABCUGGKORKLYBH-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.09
Rot. Bonds4

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

1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24754176) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24754176
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)21-24-25-23(29-21)19-9-5-6-10-20(19)26(22(23)27)15-16-7-3-2-4-8-16/h2-14,25H,15H2,1H3
InChIKeyABCUGGKORKLYBH-UHFFFAOYSA-N
XLogP4.09
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
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 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24754176) is 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is ABCUGGKORKLYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)21-24-25-23(29-21)19-9-5-6-10-20(19)26(22(23)27)15-16-7-3-2-4-8-16/h2-14,25H,15H2,1H3.
What are the key properties of 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 401.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-(4-methoxyphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24754176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).