5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C32H28F3N3S2 — CID 156665424

IUPAC5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)cc2ccccc12
InChIInChI=1S/C32H28F3N3S2/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3
InChIKeyNHFJRZYYGMJMML-UHFFFAOYSA-N
MW575.73 g/mol
LogP10.22
Rot. Bonds4

About 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 156665424) has the molecular formula C32H28F3N3S2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID156665424
Molecular FormulaC32H28F3N3S2
Molecular Weight575.73 g/mol
Exact Mass575.17
IUPAC Name5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)cc2ccccc12
InChIInChI=1S/C32H28F3N3S2/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3
InChIKeyNHFJRZYYGMJMML-UHFFFAOYSA-N
XLogP10.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 156665424) is 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)cc2ccccc12.
What is the InChIKey of 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is NHFJRZYYGMJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3S2/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3.
What are the key properties of 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 575.73 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 156665424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).