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

C22H19F3N6S2 — CID 126494580

IUPACN,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C22H19F3N6S2/c1-3-31(4-2)17-11-9-16(10-12-17)28-30-21-26-20-18(32-21)13-19(33-20)29-27-15-7-5-14(6-8-15)22(23,24)25/h5-13H,3-4H2,1-2H3/b29-27+,30-28+
InChIKeyCMQKSLRGPYZQGZ-QAVVBOBSSA-N
MW488.56 g/mol
LogP9.05
Rot. Bonds7

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

N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline (PubChem CID 126494580) has the molecular formula C22H19F3N6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
PubChem CID126494580
Molecular FormulaC22H19F3N6S2
Molecular Weight488.56 g/mol
Exact Mass488.11
IUPAC NameN,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C22H19F3N6S2/c1-3-31(4-2)17-11-9-16(10-12-17)28-30-21-26-20-18(32-21)13-19(33-20)29-27-15-7-5-14(6-8-15)22(23,24)25/h5-13H,3-4H2,1-2H3/b29-27+,30-28+
InChIKeyCMQKSLRGPYZQGZ-QAVVBOBSSA-N
XLogP9.05
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline (CID 126494580) is N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1.
What is the InChIKey of N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
The InChIKey is CMQKSLRGPYZQGZ-QAVVBOBSSA-N. The full InChI is InChI=1S/C22H19F3N6S2/c1-3-31(4-2)17-11-9-16(10-12-17)28-30-21-26-20-18(32-21)13-19(33-20)29-27-15-7-5-14(6-8-15)22(23,24)25/h5-13H,3-4H2,1-2H3/b29-27+,30-28+.
What are the key properties of N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline?
N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline has a molecular weight of 488.56 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline is sourced from PubChem (CID 126494580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).