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

C23H14F2N2OS2 — CID 3627753

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESFC(F)Oc1ccccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C23H14F2N2OS2/c24-23(25)28-18-10-4-1-7-14(18)13-15(21-26-16-8-2-5-11-19(16)29-21)22-27-17-9-3-6-12-20(17)30-22/h1-13,23H
InChIKeyXMUHMSCCOZWCMH-UHFFFAOYSA-N
MW436.51 g/mol
LogP7.10
Rot. Bonds5

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

2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 3627753) has the molecular formula C23H14F2N2OS2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID3627753
Molecular FormulaC23H14F2N2OS2
Molecular Weight436.51 g/mol
Exact Mass436.05
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESFC(F)Oc1ccccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C23H14F2N2OS2/c24-23(25)28-18-10-4-1-7-14(18)13-15(21-26-16-8-2-5-11-19(16)29-21)22-27-17-9-3-6-12-20(17)30-22/h1-13,23H
InChIKeyXMUHMSCCOZWCMH-UHFFFAOYSA-N
XLogP7.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole (CID 3627753) is 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole is FC(F)Oc1ccccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is XMUHMSCCOZWCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2OS2/c24-23(25)28-18-10-4-1-7-14(18)13-15(21-26-16-8-2-5-11-19(16)29-21)22-27-17-9-3-6-12-20(17)30-22/h1-13,23H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 436.51 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3627753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).