3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one

C25H17F3N2OS2 — CID 20881395

IUPAC3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C25H17F3N2OS2/c1-15-7-2-3-10-18(15)21-22-29(14-16-8-6-9-17(13-16)25(26,27)28)23(31)19-11-4-5-12-20(19)30(22)24(32)33-21/h2-13H,14H2,1H3
InChIKeyMOEYEDVLHCFNOS-UHFFFAOYSA-N
MW482.55 g/mol
LogP7.09
Rot. Bonds3

About 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881395) has the molecular formula C25H17F3N2OS2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881395
Molecular FormulaC25H17F3N2OS2
Molecular Weight482.55 g/mol
Exact Mass482.07
IUPAC Name3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C25H17F3N2OS2/c1-15-7-2-3-10-18(15)21-22-29(14-16-8-6-9-17(13-16)25(26,27)28)23(31)19-11-4-5-12-20(19)30(22)24(32)33-21/h2-13H,14H2,1H3
InChIKeyMOEYEDVLHCFNOS-UHFFFAOYSA-N
XLogP7.09
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881395) is 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cccc(C(F)(F)F)c3)c12.
What is the InChIKey of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is MOEYEDVLHCFNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2OS2/c1-15-7-2-3-10-18(15)21-22-29(14-16-8-6-9-17(13-16)25(26,27)28)23(31)19-11-4-5-12-20(19)30(22)24(32)33-21/h2-13H,14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 482.55 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).