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

C18H17N3OS — CID 3136668

IUPAC5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIInChI=1S/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyKZYQYZPANJVPPY-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.36
Rot. Bonds2

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

5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 3136668) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID3136668
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIInChI=1S/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyKZYQYZPANJVPPY-UHFFFAOYSA-N
XLogP3.36
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.36
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
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, 16
CID 24753023
Thiadiazole derivative, 28
CID 24753024
Thiadiazole derivative, 27
CID 24753026
6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 3154349
1,3-dihydro-5(3,6-dihydro-6-methyl-2-oxo-2H-1,3,4 thiadiazin-5-yl)-3,3 dimethyl-2H-indol-2-one
CID 15111517

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 3136668) is 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2.
What is the InChIKey of 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is KZYQYZPANJVPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22).
What are the key properties of 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 323.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5'-(4-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 3136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).