N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline

C13H13N3O2S — CID 14931796

IUPACN,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O2S/c1-15(2)11-6-3-10(4-7-11)5-8-12-14-9-13(19-12)16(17)18/h3-9H,1-2H3/b8-5+
InChIKeyRQWKSOJQHIYFES-VMPITWQZSA-N
MW275.33 g/mol
LogP3.29
Rot. Bonds4

About N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline (PubChem CID 14931796) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline
PubChem CID14931796
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O2S/c1-15(2)11-6-3-10(4-7-11)5-8-12-14-9-13(19-12)16(17)18/h3-9H,1-2H3/b8-5+
InChIKeyRQWKSOJQHIYFES-VMPITWQZSA-N
XLogP3.29
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[(E)-2-pyridin-4-ylethenyl]-1,3-thiazole
CID 6479539
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 102222446
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole
CID 170498813
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyrazin-2-yl]ethenyl]-N,N-dimethylaniline
CID 50936651
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 2876177
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline (CID 14931796) is N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline?
The InChIKey is RQWKSOJQHIYFES-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-15(2)11-6-3-10(4-7-11)5-8-12-14-9-13(19-12)16(17)18/h3-9H,1-2H3/b8-5+.
What are the key properties of N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline has a molecular weight of 275.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 14931796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).