[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate

C23H17F2NO3S — CID 166357169

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate
SMILESCOc1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1
InChIInChI=1S/C23H17F2NO3S/c1-28-18-11-9-16(10-12-18)21-26-17(14-30-21)13-29-22(27)23(24,25)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,14H,13H2,1H3
InChIKeyOCKHOYUQSFCJAD-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.81
Rot. Bonds6

About [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate (PubChem CID 166357169) has the molecular formula C23H17F2NO3S and a molecular weight of 425.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate
PubChem CID166357169
Molecular FormulaC23H17F2NO3S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate
SMILESCOc1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1
InChIInChI=1S/C23H17F2NO3S/c1-28-18-11-9-16(10-12-18)21-26-17(14-30-21)13-29-22(27)23(24,25)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,14H,13H2,1H3
InChIKeyOCKHOYUQSFCJAD-UHFFFAOYSA-N
XLogP5.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324
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CID 7813125
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-benzofuran-2-carboxylate
CID 7194143
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
N-(2-tert-butylphenyl)-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505799
1,1,1-trifluoro-N-[5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]naphthalen-2-yl]methanesulfonamide
CID 10051418
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
N-[[3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]hydroxylamine
CID 10497495

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate (CID 166357169) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate is COc1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate?
The InChIKey is OCKHOYUQSFCJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3S/c1-28-18-11-9-16(10-12-18)21-26-17(14-30-21)13-29-22(27)23(24,25)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,14H,13H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate has a molecular weight of 425.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate is sourced from PubChem (CID 166357169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).