1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C24H21N3O2S — CID 24754251

IUPAC1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C24H21N3O2S/c1-16-8-13-21-20(14-16)24(23(28)27(21)15-17-6-4-3-5-7-17)26-25-22(30-24)18-9-11-19(29-2)12-10-18/h3-14,26H,15H2,1-2H3
InChIKeyOYDZMCCYUDYFHU-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.40
Rot. Bonds4

About 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24754251) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24754251
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C24H21N3O2S/c1-16-8-13-21-20(14-16)24(23(28)27(21)15-17-6-4-3-5-7-17)26-25-22(30-24)18-9-11-19(29-2)12-10-18/h3-14,26H,15H2,1-2H3
InChIKeyOYDZMCCYUDYFHU-UHFFFAOYSA-N
XLogP4.40
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thiadiazole derivative, 33
CID 24754176
Thiadiazole derivative, 23
CID 24754248
Thiadiazole derivative, 35
CID 24754252
Thiadiazole derivative, 37
CID 24901471
Thiadiazole derivative, 19
CID 24752936
Thiadiazole derivative, 32
CID 24753934
Thiadiazole derivative, 18
CID 24753937
Thiadiazole derivative, 36
CID 24754101
Thiadiazole derivative, 24
CID 24754250
3'-(3,5-Dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023199
3'-(4-Ethylphenyl)-1-[(3-methoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023203
1-[(3-Methoxyphenyl)methyl]-3'-[4-(propan-2-yl)phenyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023205

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24754251) is 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1.
What is the InChIKey of 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is OYDZMCCYUDYFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-8-13-21-20(14-16)24(23(28)27(21)15-17-6-4-3-5-7-17)26-25-22(30-24)18-9-11-19(29-2)12-10-18/h3-14,26H,15H2,1-2H3.
What are the key properties of 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 415.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24754251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).