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

C20H19F2NO6S — CID 151572294

IUPACethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(OC)cc3s2)cc1OC
InChIInChI=1S/C20H19F2NO6S/c1-5-28-19(24)20(21,22)29-17-14(26-3)8-11(9-15(17)27-4)18-23-13-7-6-12(25-2)10-16(13)30-18/h6-10H,5H2,1-4H3
InChIKeyQESBXTOBHTZRQX-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.52
Rot. Bonds8

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

ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (PubChem CID 151572294) has the molecular formula C20H19F2NO6S and a molecular weight of 439.44 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
PubChem CID151572294
Molecular FormulaC20H19F2NO6S
Molecular Weight439.44 g/mol
Exact Mass439.09
IUPAC Nameethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(OC)cc3s2)cc1OC
InChIInChI=1S/C20H19F2NO6S/c1-5-28-19(24)20(21,22)29-17-14(26-3)8-11(9-15(17)27-4)18-23-13-7-6-12(25-2)10-16(13)30-18/h6-10H,5H2,1-4H3
InChIKeyQESBXTOBHTZRQX-UHFFFAOYSA-N
XLogP4.52
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.52
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-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (CID 151572294) is ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1c(OC)cc(-c2nc3ccc(OC)cc3s2)cc1OC.
What is the InChIKey of ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The InChIKey is QESBXTOBHTZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO6S/c1-5-28-19(24)20(21,22)29-17-14(26-3)8-11(9-15(17)27-4)18-23-13-7-6-12(25-2)10-16(13)30-18/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate has a molecular weight of 439.44 g/mol, XLogP of 4.52, 8 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-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 151572294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).