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

C23H16F3N3O2S — CID 24754175

IUPAC5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(c2cccc(C(F)(F)F)c2)c2ccccc23)cc1
InChIInChI=1S/C23H16F3N3O2S/c1-31-17-11-9-14(10-12-17)20-27-28-22(32-20)18-7-2-3-8-19(18)29(21(22)30)16-6-4-5-15(13-16)23(24,25)26/h2-13,28H,1H3
InChIKeyBBENVCYCQDCSJS-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.24
Rot. Bonds3

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

5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24754175) has the molecular formula C23H16F3N3O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24754175
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.46 g/mol
Exact Mass455.09
IUPAC Name5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(c2cccc(C(F)(F)F)c2)c2ccccc23)cc1
InChIInChI=1S/C23H16F3N3O2S/c1-31-17-11-9-14(10-12-17)20-27-28-22(32-20)18-7-2-3-8-19(18)29(21(22)30)16-6-4-5-15(13-16)23(24,25)26/h2-13,28H,1H3
InChIKeyBBENVCYCQDCSJS-UHFFFAOYSA-N
XLogP5.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.24
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, 34
CID 24754251
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, 12
CID 24752938
Thiadiazole derivative, 32
CID 24753934
Thiadiazole derivative, 21
CID 24753936
Thiadiazole derivative, 18
CID 24753937
Thiadiazole derivative, 36
CID 24754101
Thiadiazole derivative, 22
CID 24754102

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24754175) is 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is COc1ccc(C2=NNC3(S2)C(=O)N(c2cccc(C(F)(F)F)c2)c2ccccc23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is BBENVCYCQDCSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S/c1-31-17-11-9-14(10-12-17)20-27-28-22(32-20)18-7-2-3-8-19(18)29(21(22)30)16-6-4-5-15(13-16)23(24,25)26/h2-13,28H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 455.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24754175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).