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

C17H15N3OS — CID 3136667

IUPAC1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-11-7-9-12(10-8-11)15-18-19-17(22-15)13-5-3-4-6-14(13)20(2)16(17)21/h3-10,19H,1-2H3
InChIKeyLJSSOYOUTKPEIR-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.82
Rot. Bonds1

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

1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 3136667) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID3136667
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-11-7-9-12(10-8-11)15-18-19-17(22-15)13-5-3-4-6-14(13)20(2)16(17)21/h3-10,19H,1-2H3
InChIKeyLJSSOYOUTKPEIR-UHFFFAOYSA-N
XLogP2.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.82
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'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 3136667) is 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is Cc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is LJSSOYOUTKPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11-7-9-12(10-8-11)15-18-19-17(22-15)13-5-3-4-6-14(13)20(2)16(17)21/h3-10,19H,1-2H3.
What are the key properties of 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 309.39 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 3136667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).