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

C24H21N3OS — CID 24752939

IUPAC5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1
InChIInChI=1S/C24H21N3OS/c1-15-8-11-18(12-9-15)22-25-26-24(29-22)19-14-16(2)10-13-21(19)27(23(24)28)20-7-5-4-6-17(20)3/h4-14,26H,1-3H3
InChIKeyVNZUMNJEKFPUCV-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.14
Rot. Bonds2

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

5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24752939) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24752939
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1
InChIInChI=1S/C24H21N3OS/c1-15-8-11-18(12-9-15)22-25-26-24(29-22)19-14-16(2)10-13-21(19)27(23(24)28)20-7-5-4-6-17(20)3/h4-14,26H,1-3H3
InChIKeyVNZUMNJEKFPUCV-UHFFFAOYSA-N
XLogP5.14
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.14
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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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
Thiadiazole derivative, 29
CID 3136667
Thiadiazole derivative, 14
CID 3872724
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
Thiadiazole derivative, 10
CID 3136575
Thiadiazole derivative, 8
CID 3561957

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24752939) is 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is Cc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1.
What is the InChIKey of 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is VNZUMNJEKFPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-15-8-11-18(12-9-15)22-25-26-24(29-22)19-14-16(2)10-13-21(19)27(23(24)28)20-7-5-4-6-17(20)3/h4-14,26H,1-3H3.
What are the key properties of 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 399.52 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-1'-(2-methylphenyl)-5-(4-methylphenyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24752939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).