1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C26H19N3OS — CID 2871734

IUPAC1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc3ccccc23)c2ccccc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,28H,17H2
InChIKeyDZMGJUGSAKLKNB-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.24
Rot. Bonds3

About 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 2871734) has the molecular formula C26H19N3OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID2871734
Molecular FormulaC26H19N3OS
Molecular Weight421.53 g/mol
Exact Mass421.12
IUPAC Name1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc3ccccc23)c2ccccc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,28H,17H2
InChIKeyDZMGJUGSAKLKNB-UHFFFAOYSA-N
XLogP5.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Thiadiazole derivative, 29
CID 3136667
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
Thiadiazole derivative, 26
CID 3800952
5'-phenyl-5-propan-2-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 3154392
Ogremorphin
CID 2861516

Frequently Asked Questions

What is the IUPAC name of 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 2871734) is 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is O=C1N(Cc2cccc3ccccc23)c2ccccc2C12NN=C(c1ccccc1)S2.
What is the InChIKey of 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is DZMGJUGSAKLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,28H,17H2.
What are the key properties of 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 421.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(naphthalen-1-ylmethyl)-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 2871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).