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

C20H15F3N6S2 — CID 130356303

IUPACN-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
SMILESCCNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C20H15F3N6S2/c1-2-24-13-7-9-15(10-8-13)27-29-19-25-18-16(30-19)11-17(31-18)28-26-14-5-3-12(4-6-14)20(21,22)23/h3-11,24H,2H2,1H3/b28-26+,29-27+
InChIKeyAJYNUULGMGUWIH-TUUFZWAFSA-N
MW460.51 g/mol
LogP8.64
Rot. Bonds6

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

N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline (PubChem CID 130356303) has the molecular formula C20H15F3N6S2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline.

Molecular Properties

Compound NameN-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
PubChem CID130356303
Molecular FormulaC20H15F3N6S2
Molecular Weight460.51 g/mol
Exact Mass460.08
IUPAC NameN-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
SMILESCCNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C20H15F3N6S2/c1-2-24-13-7-9-15(10-8-13)27-29-19-25-18-16(30-19)11-17(31-18)28-26-14-5-3-12(4-6-14)20(21,22)23/h3-11,24H,2H2,1H3/b28-26+,29-27+
InChIKeyAJYNUULGMGUWIH-TUUFZWAFSA-N
XLogP8.64
TPSA74.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The IUPAC name of N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline (CID 130356303) is N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline.
What is the SMILES notation for N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The canonical SMILES for N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline is CCNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1.
What is the InChIKey of N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The InChIKey is AJYNUULGMGUWIH-TUUFZWAFSA-N. The full InChI is InChI=1S/C20H15F3N6S2/c1-2-24-13-7-9-15(10-8-13)27-29-19-25-18-16(30-19)11-17(31-18)28-26-14-5-3-12(4-6-14)20(21,22)23/h3-11,24H,2H2,1H3/b28-26+,29-27+.
What are the key properties of N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline has a molecular weight of 460.51 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline is sourced from PubChem (CID 130356303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).