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

C19H19N3OS — CID 24753023

IUPAC5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(C)cc2)S1
InChIInChI=1S/C19H19N3OS/c1-3-4-13-7-10-15-16(11-13)20-18(23)19(15)22-21-17(24-19)14-8-5-12(2)6-9-14/h5-11,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyZLQIPOKBETYHMN-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.75
Rot. Bonds3

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

5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24753023) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24753023
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(C)cc2)S1
InChIInChI=1S/C19H19N3OS/c1-3-4-13-7-10-15-16(11-13)20-18(23)19(15)22-21-17(24-19)14-8-5-12(2)6-9-14/h5-11,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyZLQIPOKBETYHMN-UHFFFAOYSA-N
XLogP3.75
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.75
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, 14
CID 3872724
Thiadiazole derivative, 30
CID 24752939
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
Thiadiazole derivative, 10
CID 3136575

Frequently Asked Questions

What is the IUPAC name of 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24753023) is 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(C)cc2)S1.
What is the InChIKey of 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is ZLQIPOKBETYHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-3-4-13-7-10-15-16(11-13)20-18(23)19(15)22-21-17(24-19)14-8-5-12(2)6-9-14/h5-11,22H,3-4H2,1-2H3,(H,20,23).
What are the key properties of 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 337.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-methylphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24753023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).