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

C16H10F3N3O2S — CID 24752938

IUPAC5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)24-10-6-7-12-11(8-10)15(14(23)20-12)22-21-13(25-15)9-4-2-1-3-5-9/h1-8,22H,(H,20,23)
InChIKeyXKJIGXZSAWKITI-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.39
Rot. Bonds2

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

5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24752938) has the molecular formula C16H10F3N3O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24752938
Molecular FormulaC16H10F3N3O2S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)24-10-6-7-12-11(8-10)15(14(23)20-12)22-21-13(25-15)9-4-2-1-3-5-9/h1-8,22H,(H,20,23)
InChIKeyXKJIGXZSAWKITI-UHFFFAOYSA-N
XLogP3.39
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24752938) is 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is O=C1Nc2ccc(OC(F)(F)F)cc2C12NN=C(c1ccccc1)S2.
What is the InChIKey of 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is XKJIGXZSAWKITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S/c17-16(18,19)24-10-6-7-12-11(8-10)15(14(23)20-12)22-21-13(25-15)9-4-2-1-3-5-9/h1-8,22H,(H,20,23).
What are the key properties of 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 365.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-phenyl-5-(trifluoromethoxy)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24752938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).