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

C17H15N3OS — CID 3872724

IUPAC5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C17H15N3OS/c1-10-3-6-12(7-4-10)15-19-20-17(22-15)13-9-11(2)5-8-14(13)18-16(17)21/h3-9,20H,1-2H3,(H,18,21)
InChIKeyJNGJBWPHVXFTBG-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.11
Rot. Bonds1

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

5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 3872724) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID3872724
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C17H15N3OS/c1-10-3-6-12(7-4-10)15-19-20-17(22-15)13-9-11(2)5-8-14(13)18-16(17)21/h3-9,20H,1-2H3,(H,18,21)
InChIKeyJNGJBWPHVXFTBG-UHFFFAOYSA-N
XLogP3.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Related Compounds

Adamts-5-IN-2
CID 3136571
10-Ethyl-5-(4-methylphenyl)spiro[1,3,4-thiadiazoline-2,3'-indoline]-7-one
CID 3136668
Thiadiazole derivative, 31
CID 24180584
5'-(4-methylphenyl)-2-spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]one
CID 3136666
5'-bromo-5-phenyl-spiro(3H-1,3,4-thiadiazole-2,3'-indoline)-2'-one
CID 3136622
Thiadiazole derivative, 29
CID 3136667
Thiadiazole derivative, 30
CID 24752939
Thiadiazole derivative, 16
CID 24753023
Thiadiazole derivative, 28
CID 24753024
Thiadiazole derivative, 27
CID 24753026
6,7-dimethyl-5'-phenyl-1,2',3,3'-tetrahydrospiro(2H-indole-3,2'-[1,3,4]-thiadiazole)-2-one
CID 3154349
6-methyl-5-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 9947843

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 3872724) is 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is Cc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(C)cc23)cc1.
What is the InChIKey of 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is JNGJBWPHVXFTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-10-3-6-12(7-4-10)15-19-20-17(22-15)13-9-11(2)5-8-14(13)18-16(17)21/h3-9,20H,1-2H3,(H,18,21).
What are the key properties of 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 3872724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).