ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate

C25H21F2NO6S — CID 150456372

IUPACethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(Oc4ccccc4)cc3s2)cc1OC
InChIInChI=1S/C25H21F2NO6S/c1-4-32-24(29)25(26,27)34-22-19(30-2)12-15(13-20(22)31-3)23-28-18-11-10-17(14-21(18)35-23)33-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3
InChIKeyHOWIGYQEPUSRCW-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.31
Rot. Bonds9

About ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate

ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (PubChem CID 150456372) has the molecular formula C25H21F2NO6S and a molecular weight of 501.51 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
PubChem CID150456372
Molecular FormulaC25H21F2NO6S
Molecular Weight501.51 g/mol
Exact Mass501.11
IUPAC Nameethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(Oc4ccccc4)cc3s2)cc1OC
InChIInChI=1S/C25H21F2NO6S/c1-4-32-24(29)25(26,27)34-22-19(30-2)12-15(13-20(22)31-3)23-28-18-11-10-17(14-21(18)35-23)33-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3
InChIKeyHOWIGYQEPUSRCW-UHFFFAOYSA-N
XLogP6.31
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (CID 150456372) is ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(Oc4ccccc4)cc3s2)cc1OC.
What is the InChIKey of ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The InChIKey is HOWIGYQEPUSRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO6S/c1-4-32-24(29)25(26,27)34-22-19(30-2)12-15(13-20(22)31-3)23-28-18-11-10-17(14-21(18)35-23)33-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate has a molecular weight of 501.51 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 150456372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).