2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole

C20H13F2NOS — CID 6111597

IUPAC2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
SMILESFC(F)Oc1ccccc1/C=C/c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H13F2NOS/c21-20(22)24-16-8-4-2-6-14(16)10-12-18-23-19-15-7-3-1-5-13(15)9-11-17(19)25-18/h1-12,20H/b12-10+
InChIKeyVOMOXQZMAKXFQD-ZRDIBKRKSA-N
MW353.39 g/mol
LogP6.22
Rot. Bonds4

About 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole

2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 6111597) has the molecular formula C20H13F2NOS and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
PubChem CID6111597
Molecular FormulaC20H13F2NOS
Molecular Weight353.39 g/mol
Exact Mass353.07
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
SMILESFC(F)Oc1ccccc1/C=C/c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H13F2NOS/c21-20(22)24-16-8-4-2-6-14(16)10-12-18-23-19-15-7-3-1-5-13(15)9-11-17(19)25-18/h1-12,20H/b12-10+
InChIKeyVOMOXQZMAKXFQD-ZRDIBKRKSA-N
XLogP6.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole (CID 6111597) is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is FC(F)Oc1ccccc1/C=C/c1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is VOMOXQZMAKXFQD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H13F2NOS/c21-20(22)24-16-8-4-2-6-14(16)10-12-18-23-19-15-7-3-1-5-13(15)9-11-17(19)25-18/h1-12,20H/b12-10+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 353.39 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 6111597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).