5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C18H17N3OS — CID 24753026

IUPAC5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCC(C)N1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C18H17N3OS/c1-12(2)21-15-11-7-6-10-14(15)18(17(21)22)20-19-16(23-18)13-8-4-3-5-9-13/h3-12,20H,1-2H3
InChIKeyUELBYBHAJLYAIE-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.29
Rot. Bonds2

About 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24753026) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24753026
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCC(C)N1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C18H17N3OS/c1-12(2)21-15-11-7-6-10-14(15)18(17(21)22)20-19-16(23-18)13-8-4-3-5-9-13/h3-12,20H,1-2H3
InChIKeyUELBYBHAJLYAIE-UHFFFAOYSA-N
XLogP3.29
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.29
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, 30
CID 24752939
Thiadiazole derivative, 16
CID 24753023
Thiadiazole derivative, 28
CID 24753024
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-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24753026) is 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CC(C)N1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21.
What is the InChIKey of 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is UELBYBHAJLYAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12(2)21-15-11-7-6-10-14(15)18(17(21)22)20-19-16(23-18)13-8-4-3-5-9-13/h3-12,20H,1-2H3.
What are the key properties of 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 323.42 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1'-propan-2-ylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24753026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).