N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline

C16H20N2S — CID 90135204

IUPACN,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline
SMILESC[C@H]1CSC(/C=C/C=C/c2ccc(N(C)C)cc2)=N1
InChIInChI=1S/C16H20N2S/c1-13-12-19-16(17-13)7-5-4-6-14-8-10-15(11-9-14)18(2)3/h4-11,13H,12H2,1-3H3/b6-4+,7-5+/t13-/m0/s1
InChIKeyISOUHGGMCSFJCA-KXBOEMNQSA-N
MW272.42 g/mol
LogP3.86
Rot. Bonds4

About N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline

N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline (PubChem CID 90135204) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline
PubChem CID90135204
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline
SMILESC[C@H]1CSC(/C=C/C=C/c2ccc(N(C)C)cc2)=N1
InChIInChI=1S/C16H20N2S/c1-13-12-19-16(17-13)7-5-4-6-14-8-10-15(11-9-14)18(2)3/h4-11,13H,12H2,1-3H3/b6-4+,7-5+/t13-/m0/s1
InChIKeyISOUHGGMCSFJCA-KXBOEMNQSA-N
XLogP3.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-(4,5-dihydro-1,3-thiazol-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 167006849
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline (CID 90135204) is N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline is C[C@H]1CSC(/C=C/C=C/c2ccc(N(C)C)cc2)=N1.
What is the InChIKey of N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline?
The InChIKey is ISOUHGGMCSFJCA-KXBOEMNQSA-N. The full InChI is InChI=1S/C16H20N2S/c1-13-12-19-16(17-13)7-5-4-6-14-8-10-15(11-9-14)18(2)3/h4-11,13H,12H2,1-3H3/b6-4+,7-5+/t13-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline?
N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline has a molecular weight of 272.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1E,3E)-4-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]buta-1,3-dienyl]aniline is sourced from PubChem (CID 90135204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).