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

C18H15F2NO6S — CID 151869113

IUPAC2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid
SMILESCOc1ccc2nc(-c3cc(OC)c(OC(F)(F)C(=O)O)c(OC)c3)sc2c1
InChIInChI=1S/C18H15F2NO6S/c1-24-10-4-5-11-14(8-10)28-16(21-11)9-6-12(25-2)15(13(7-9)26-3)27-18(19,20)17(22)23/h4-8H,1-3H3,(H,22,23)
InChIKeySMHRLCZLVIGWQH-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.05
Rot. Bonds7

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

2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid (PubChem CID 151869113) has the molecular formula C18H15F2NO6S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid
PubChem CID151869113
Molecular FormulaC18H15F2NO6S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid
SMILESCOc1ccc2nc(-c3cc(OC)c(OC(F)(F)C(=O)O)c(OC)c3)sc2c1
InChIInChI=1S/C18H15F2NO6S/c1-24-10-4-5-11-14(8-10)28-16(21-11)9-6-12(25-2)15(13(7-9)26-3)27-18(19,20)17(22)23/h4-8H,1-3H3,(H,22,23)
InChIKeySMHRLCZLVIGWQH-UHFFFAOYSA-N
XLogP4.05
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid?
The IUPAC name of 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid (CID 151869113) is 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid is COc1ccc2nc(-c3cc(OC)c(OC(F)(F)C(=O)O)c(OC)c3)sc2c1.
What is the InChIKey of 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid?
The InChIKey is SMHRLCZLVIGWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO6S/c1-24-10-4-5-11-14(8-10)28-16(21-11)9-6-12(25-2)15(13(7-9)26-3)27-18(19,20)17(22)23/h4-8H,1-3H3,(H,22,23).
What are the key properties of 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid?
2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 151869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).