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

C20H19F2NO3S — CID 150205788

IUPACethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(C)cc(-c2nc3ccc(C)cc3s2)cc1C
InChIInChI=1S/C20H19F2NO3S/c1-5-25-19(24)20(21,22)26-17-12(3)9-14(10-13(17)4)18-23-15-7-6-11(2)8-16(15)27-18/h6-10H,5H2,1-4H3
InChIKeyFQLMQBOKHRQETC-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.42
Rot. Bonds5

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

ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (PubChem CID 150205788) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
PubChem CID150205788
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(C)cc(-c2nc3ccc(C)cc3s2)cc1C
InChIInChI=1S/C20H19F2NO3S/c1-5-25-19(24)20(21,22)26-17-12(3)9-14(10-13(17)4)18-23-15-7-6-11(2)8-16(15)27-18/h6-10H,5H2,1-4H3
InChIKeyFQLMQBOKHRQETC-UHFFFAOYSA-N
XLogP5.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate with MolForge

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Related Compounds

2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
CID 151587475
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate (CID 150205788) is ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1c(C)cc(-c2nc3ccc(C)cc3s2)cc1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
The InChIKey is FQLMQBOKHRQETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-5-25-19(24)20(21,22)26-17-12(3)9-14(10-13(17)4)18-23-15-7-6-11(2)8-16(15)27-18/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate?
ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate has a molecular weight of 391.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 150205788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).