2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole

C25H17NOS — CID 4238915

IUPAC2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H17NOS/c1-2-7-20(8-3-1)27-21-14-10-18(11-15-21)12-17-24-26-25-22-9-5-4-6-19(22)13-16-23(25)28-24/h1-17H
InChIKeyHKIQFKIKCLTQEU-UHFFFAOYSA-N
MW379.48 g/mol
LogP7.41
Rot. Bonds4

About 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole

2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 4238915) has the molecular formula C25H17NOS and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID4238915
Molecular FormulaC25H17NOS
Molecular Weight379.48 g/mol
Exact Mass379.10
IUPAC Name2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H17NOS/c1-2-7-20(8-3-1)27-21-14-10-18(11-15-21)12-17-24-26-25-22-9-5-4-6-19(22)13-16-23(25)28-24/h1-17H
InChIKeyHKIQFKIKCLTQEU-UHFFFAOYSA-N
XLogP7.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole (CID 4238915) is 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole is C(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is HKIQFKIKCLTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NOS/c1-2-7-20(8-3-1)27-21-14-10-18(11-15-21)12-17-24-26-25-22-9-5-4-6-19(22)13-16-23(25)28-24/h1-17H.
What are the key properties of 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 379.48 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 4238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).