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

C20H13F2NOS — CID 3940763

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
SMILESFC(F)Oc1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H13F2NOS/c21-20(22)24-15-9-5-13(6-10-15)7-12-18-23-19-16-4-2-1-3-14(16)8-11-17(19)25-18/h1-12,20H
InChIKeyOBKPPRUACYMBOF-UHFFFAOYSA-N
MW353.39 g/mol
LogP6.22
Rot. Bonds4

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

2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 3940763) has the molecular formula C20H13F2NOS and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
PubChem CID3940763
Molecular FormulaC20H13F2NOS
Molecular Weight353.39 g/mol
Exact Mass353.07
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
SMILESFC(F)Oc1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H13F2NOS/c21-20(22)24-15-9-5-13(6-10-15)7-12-18-23-19-16-4-2-1-3-14(16)8-11-17(19)25-18/h1-12,20H
InChIKeyOBKPPRUACYMBOF-UHFFFAOYSA-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-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole (CID 3940763) is 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is FC(F)Oc1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is OBKPPRUACYMBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NOS/c21-20(22)24-15-9-5-13(6-10-15)7-12-18-23-19-16-4-2-1-3-14(16)8-11-17(19)25-18/h1-12,20H.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole?
2-[2-[4-(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-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 3940763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).