2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole

C28H18N2S2 — CID 58995434

IUPAC2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
SMILESC(=C/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H18N2S2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+
InChIKeyCLUPOQZIFCKPQX-MDZDMXLPSA-N
MW446.60 g/mol
LogP8.41
Rot. Bonds4

About 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole

2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole (PubChem CID 58995434) has the molecular formula C28H18N2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
PubChem CID58995434
Molecular FormulaC28H18N2S2
Molecular Weight446.60 g/mol
Exact Mass446.09
IUPAC Name2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
SMILESC(=C/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H18N2S2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+
InChIKeyCLUPOQZIFCKPQX-MDZDMXLPSA-N
XLogP8.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-5-yl]-1,3-benzothiazole
CID 51350635
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole (CID 58995434) is 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole is C(=C/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The InChIKey is CLUPOQZIFCKPQX-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H18N2S2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+.
What are the key properties of 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole has a molecular weight of 446.60 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58995434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).