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

C17H15N3O2S — CID 24753934

IUPAC5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C17H15N3O2S/c1-20-14-6-4-3-5-13(14)17(16(20)21)19-18-15(23-17)11-7-9-12(22-2)10-8-11/h3-10,19H,1-2H3
InChIKeyJMJRYYLNMVMZCW-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.52
Rot. Bonds2

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

5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24753934) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24753934
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C17H15N3O2S/c1-20-14-6-4-3-5-13(14)17(16(20)21)19-18-15(23-17)11-7-9-12(22-2)10-8-11/h3-10,19H,1-2H3
InChIKeyJMJRYYLNMVMZCW-UHFFFAOYSA-N
XLogP2.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.52
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 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24753934) is 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is COc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is JMJRYYLNMVMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-20-14-6-4-3-5-13(14)17(16(20)21)19-18-15(23-17)11-7-9-12(22-2)10-8-11/h3-10,19H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 325.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).