5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C17H15N3O2S — CID 24754250

IUPAC5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2cc(C)ccc23)cc1
InChIInChI=1S/C17H15N3O2S/c1-10-3-8-13-14(9-10)18-16(21)17(13)20-19-15(23-17)11-4-6-12(22-2)7-5-11/h3-9,20H,1-2H3,(H,18,21)
InChIKeyCCZABUCLUWARCL-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.81
Rot. Bonds2

About 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24754250) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24754250
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2cc(C)ccc23)cc1
InChIInChI=1S/C17H15N3O2S/c1-10-3-8-13-14(9-10)18-16(21)17(13)20-19-15(23-17)11-4-6-12(22-2)7-5-11/h3-9,20H,1-2H3,(H,18,21)
InChIKeyCCZABUCLUWARCL-UHFFFAOYSA-N
XLogP2.81
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.81
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'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24754250) is 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc(C2=NNC3(S2)C(=O)Nc2cc(C)ccc23)cc1.
What is the InChIKey of 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is CCZABUCLUWARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-3-8-13-14(9-10)18-16(21)17(13)20-19-15(23-17)11-4-6-12(22-2)7-5-11/h3-9,20H,1-2H3,(H,18,21).
What are the key properties of 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 325.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-methoxyphenyl)-6-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24754250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).