N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline

C21H22N6S2 — CID 166900263

IUPACN,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline
SMILESC=C/C=C(\C=C/C/N=N/c1nc2sc(C)cc2s1)/N=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6S2/c1-5-7-16(24-25-17-9-11-18(12-10-17)27(3)4)8-6-13-22-26-21-23-20-19(29-21)14-15(2)28-20/h5-12,14H,1,13H2,2-4H3/b8-6-,16-7+,25-24+,26-22+
InChIKeyPDLUBEHWQULYMF-TVVVJDGNSA-N
MW422.58 g/mol
LogP7.23
Rot. Bonds8

About N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline

N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline (PubChem CID 166900263) has the molecular formula C21H22N6S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline
PubChem CID166900263
Molecular FormulaC21H22N6S2
Molecular Weight422.58 g/mol
Exact Mass422.13
IUPAC NameN,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline
SMILESC=C/C=C(\C=C/C/N=N/c1nc2sc(C)cc2s1)/N=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6S2/c1-5-7-16(24-25-17-9-11-18(12-10-17)27(3)4)8-6-13-22-26-21-23-20-19(29-21)14-15(2)28-20/h5-12,14H,1,13H2,2-4H3/b8-6-,16-7+,25-24+,26-22+
InChIKeyPDLUBEHWQULYMF-TVVVJDGNSA-N
XLogP7.23
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 57.23
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline
CID 13973144
4-[(E)-(1,3-Benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 12755122
N,N-diethyl-N'-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1203210
2-((4-(Dimethylamino)phenyl)azo)-3-methylbenzothiazolium chloride
CID 25093111
N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
CID 126494580
(4-Pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
CID 126494585
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
N-ethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
CID 130356303
(4-Pyrrolidin-1-ylphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene
CID 134314787
4-[[5-[(4-butylphenyl)diazenyl]-6-fluorothieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
CID 171415060
4-[[5-[(4-butyl-3-fluorophenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
CID 171415064
Benzenamine, 4-(2-benzothiazolylazo)-N,N-diethyl-
CID 12081035

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline (CID 166900263) is N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline is C=C/C=C(\C=C/C/N=N/c1nc2sc(C)cc2s1)/N=N/c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline?
The InChIKey is PDLUBEHWQULYMF-TVVVJDGNSA-N. The full InChI is InChI=1S/C21H22N6S2/c1-5-7-16(24-25-17-9-11-18(12-10-17)27(3)4)8-6-13-22-26-21-23-20-19(29-21)14-15(2)28-20/h5-12,14H,1,13H2,2-4H3/b8-6-,16-7+,25-24+,26-22+.
What are the key properties of N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline?
N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline has a molecular weight of 422.58 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(3E,5Z)-7-[(5-methylthieno[2,3-d][1,3]thiazol-2-yl)diazenyl]hepta-1,3,5-trien-4-yl]diazenyl]aniline is sourced from PubChem (CID 166900263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).