4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline

C26H23N3S2 — CID 3626172

IUPAC4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23N3S2/c1-3-29(4-2)19-15-13-18(14-16-19)17-20(25-27-21-9-5-7-11-23(21)30-25)26-28-22-10-6-8-12-24(22)31-26/h5-17H,3-4H2,1-2H3
InChIKeyJVHQNHYDIKOKHI-UHFFFAOYSA-N
MW441.63 g/mol
LogP7.34
Rot. Bonds6

About 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline

4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline (PubChem CID 3626172) has the molecular formula C26H23N3S2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
PubChem CID3626172
Molecular FormulaC26H23N3S2
Molecular Weight441.63 g/mol
Exact Mass441.13
IUPAC Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23N3S2/c1-3-29(4-2)19-15-13-18(14-16-19)17-20(25-27-21-9-5-7-11-23(21)30-25)26-28-22-10-6-8-12-24(22)31-26/h5-17H,3-4H2,1-2H3
InChIKeyJVHQNHYDIKOKHI-UHFFFAOYSA-N
XLogP7.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
N-[[4-(diethylamino)phenyl]methylideneamino]-N-methyl-1,3-benzothiazol-2-amine
CID 73186987
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate
CID 4646251
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150
2-[(E)-1-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 7912114
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline (CID 3626172) is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline?
The InChIKey is JVHQNHYDIKOKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S2/c1-3-29(4-2)19-15-13-18(14-16-19)17-20(25-27-21-9-5-7-11-23(21)30-25)26-28-22-10-6-8-12-24(22)31-26/h5-17H,3-4H2,1-2H3.
What are the key properties of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline?
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline has a molecular weight of 441.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 3626172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).