2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole

C18H15F2NOS — CID 6249017

IUPAC2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3ccccc3OC(F)F)sc2cc1C
InChIInChI=1S/C18H15F2NOS/c1-11-9-14-16(10-12(11)2)23-17(21-14)8-7-13-5-3-4-6-15(13)22-18(19)20/h3-10,18H,1-2H3/b8-7+
InChIKeyLSVOIEBQWGQPNB-BQYQJAHWSA-N
MW331.39 g/mol
LogP5.68
Rot. Bonds4

About 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole

2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 6249017) has the molecular formula C18H15F2NOS and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
PubChem CID6249017
Molecular FormulaC18H15F2NOS
Molecular Weight331.39 g/mol
Exact Mass331.08
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3ccccc3OC(F)F)sc2cc1C
InChIInChI=1S/C18H15F2NOS/c1-11-9-14-16(10-12(11)2)23-17(21-14)8-7-13-5-3-4-6-15(13)22-18(19)20/h3-10,18H,1-2H3/b8-7+
InChIKeyLSVOIEBQWGQPNB-BQYQJAHWSA-N
XLogP5.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.68
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]-5,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (CID 6249017) is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole is Cc1cc2nc(/C=C/c3ccccc3OC(F)F)sc2cc1C.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The InChIKey is LSVOIEBQWGQPNB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15F2NOS/c1-11-9-14-16(10-12(11)2)23-17(21-14)8-7-13-5-3-4-6-15(13)22-18(19)20/h3-10,18H,1-2H3/b8-7+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 331.39 g/mol, XLogP of 5.68, 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]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 6249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).