2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid

C18H15F2NO4S — CID 151587475

IUPAC2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
SMILESCOc1ccc2nc(-c3cc(C)c(OC(F)(F)C(=O)O)c(C)c3)sc2c1
InChIInChI=1S/C18H15F2NO4S/c1-9-6-11(7-10(2)15(9)25-18(19,20)17(22)23)16-21-13-5-4-12(24-3)8-14(13)26-16/h4-8H,1-3H3,(H,22,23)
InChIKeyQHUKFKPOLDJLQJ-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.64
Rot. Bonds5

About 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid

2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid (PubChem CID 151587475) has the molecular formula C18H15F2NO4S and a molecular weight of 379.38 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
PubChem CID151587475
Molecular FormulaC18H15F2NO4S
Molecular Weight379.38 g/mol
Exact Mass379.07
IUPAC Name2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
SMILESCOc1ccc2nc(-c3cc(C)c(OC(F)(F)C(=O)O)c(C)c3)sc2c1
InChIInChI=1S/C18H15F2NO4S/c1-9-6-11(7-10(2)15(9)25-18(19,20)17(22)23)16-21-13-5-4-12(24-3)8-14(13)26-16/h4-8H,1-3H3,(H,22,23)
InChIKeyQHUKFKPOLDJLQJ-UHFFFAOYSA-N
XLogP4.64
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid (CID 151587475) is 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid is COc1ccc2nc(-c3cc(C)c(OC(F)(F)C(=O)O)c(C)c3)sc2c1.
What is the InChIKey of 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid?
The InChIKey is QHUKFKPOLDJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4S/c1-9-6-11(7-10(2)15(9)25-18(19,20)17(22)23)16-21-13-5-4-12(24-3)8-14(13)26-16/h4-8H,1-3H3,(H,22,23).
What are the key properties of 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid?
2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 151587475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).