N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline

C21H15F6N7S2 — CID 130356252

About N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline

N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline (PubChem CID 130356252) has the molecular formula C21H15F6N7S2 and a molecular weight of 543.52 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline.

Molecular Properties

• Compound Name: N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline
• PubChem CID: 130356252
• Molecular Formula: C21H15F6N7S2
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.07
• IUPAC Name: N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline
• SMILES: FC(F)(F)CNc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(NCC(F)(F)F)cc4)nc3s2)cc1
• InChI: InChI=1S/C21H15F6N7S2/c22-20(23,24)10-28-12-1-5-14(6-2-12)31-33-17-9-16-18(36-17)30-19(35-16)34-32-15-7-3-13(4-8-15)29-11-21(25,26)27/h1-9,28-29H,10-11H2/b33-31+,34-32+
• InChIKey: UIRALFCYKIWSBI-FMWAKIAMSA-N
• XLogP: 9.14
• TPSA: 86.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline?

The IUPAC name of N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline (CID 130356252) is N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline.

What is the SMILES notation for N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline?

The canonical SMILES for N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline is FC(F)(F)CNc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(NCC(F)(F)F)cc4)nc3s2)cc1.

What is the InChIKey of N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline?

The InChIKey is UIRALFCYKIWSBI-FMWAKIAMSA-N. The full InChI is InChI=1S/C21H15F6N7S2/c22-20(23,24)10-28-12-1-5-14(6-2-12)31-33-17-9-16-18(36-17)30-19(35-16)34-32-15-7-3-13(4-8-15)29-11-21(25,26)27/h1-9,28-29H,10-11H2/b33-31+,34-32+.

What are the key properties of N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline?

N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline has a molecular weight of 543.52 g/mol, XLogP of 9.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,2-trifluoroethyl)-4-[[2-[[4-(2,2,2-trifluoroethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]aniline is sourced from PubChem (CID 130356252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).