[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate

C23H22F2N2O5S — CID 16503495

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(OC(F)F)c(OC)c3)cs2)cc1
InChIInChI=1S/C23H22F2N2O5S/c1-4-15-5-8-18(9-6-15)27(14(2)28)23-26-17(13-33-23)12-31-21(29)16-7-10-19(32-22(24)25)20(11-16)30-3/h5-11,13,22H,4,12H2,1-3H3
InChIKeyQDQFJSZOAIKBRU-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.36
Rot. Bonds9

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 16503495) has the molecular formula C23H22F2N2O5S and a molecular weight of 476.50 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID16503495
Molecular FormulaC23H22F2N2O5S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(OC(F)F)c(OC)c3)cs2)cc1
InChIInChI=1S/C23H22F2N2O5S/c1-4-15-5-8-18(9-6-15)27(14(2)28)23-26-17(13-33-23)12-31-21(29)16-7-10-19(32-22(24)25)20(11-16)30-3/h5-11,13,22H,4,12H2,1-3H3
InChIKeyQDQFJSZOAIKBRU-UHFFFAOYSA-N
XLogP5.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2671893
[2-[2-(2,5-Dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16251697
N-(2,6-diethylphenyl)-N-[4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24233284
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 25161981
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 30275964
[1-[[4-(4-Ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 4831038
[2-[Acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2466493
Ethyl 4-{N-[4-(8-ethoxy-2-oxo-2H-chromen-3-YL)-1,3-thiazol-2-YL]acetamido}benzoate
CID 5058765
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-4-(trifluoromethoxy)benzamide
CID 2441470
4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 2460495
3-(difluoromethoxy)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide
CID 2671890
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4019278

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 16503495) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(OC(F)F)c(OC)c3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is QDQFJSZOAIKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5S/c1-4-15-5-8-18(9-6-15)27(14(2)28)23-26-17(13-33-23)12-31-21(29)16-7-10-19(32-22(24)25)20(11-16)30-3/h5-11,13,22H,4,12H2,1-3H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 476.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 16503495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).