4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

C20H17F3N2S2 — CID 3119245

IUPAC4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCc1ccc2c(c1)-c1c(sn(-c3ccc(C(F)(F)F)cc3)c1=S)C(C)(C)N2
InChIInChI=1S/C20H17F3N2S2/c1-11-4-9-15-14(10-11)16-17(19(2,3)24-15)27-25(18(16)26)13-7-5-12(6-8-13)20(21,22)23/h4-10,24H,1-3H3
InChIKeyOJBJROZAEGMSGC-UHFFFAOYSA-N
MW406.50 g/mol
LogP6.92
Rot. Bonds1

About 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (PubChem CID 3119245) has the molecular formula C20H17F3N2S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.

Molecular Properties

Compound Name4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
PubChem CID3119245
Molecular FormulaC20H17F3N2S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC Name4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCc1ccc2c(c1)-c1c(sn(-c3ccc(C(F)(F)F)cc3)c1=S)C(C)(C)N2
InChIInChI=1S/C20H17F3N2S2/c1-11-4-9-15-14(10-11)16-17(19(2,3)24-15)27-25(18(16)26)13-7-5-12(6-8-13)20(21,22)23/h4-10,24H,1-3H3
InChIKeyOJBJROZAEGMSGC-UHFFFAOYSA-N
XLogP6.92
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_65A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The IUPAC name of 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (CID 3119245) is 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.
What is the SMILES notation for 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The canonical SMILES for 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is Cc1ccc2c(c1)-c1c(sn(-c3ccc(C(F)(F)F)cc3)c1=S)C(C)(C)N2.
What is the InChIKey of 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The InChIKey is OJBJROZAEGMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2S2/c1-11-4-9-15-14(10-11)16-17(19(2,3)24-15)27-25(18(16)26)13-7-5-12(6-8-13)20(21,22)23/h4-10,24H,1-3H3.
What are the key properties of 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione has a molecular weight of 406.50 g/mol, XLogP of 6.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is sourced from PubChem (CID 3119245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).