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

C21H18F2N2O5S — CID 16503482

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O5S/c1-13(26)25(16-6-4-3-5-7-16)21-24-15(12-31-21)11-29-19(27)14-8-9-17(30-20(22)23)18(10-14)28-2/h3-10,12,20H,11H2,1-2H3
InChIKeyAFICDOGAYBAHBR-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.79
Rot. Bonds8

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 16503482) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID16503482
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O5S/c1-13(26)25(16-6-4-3-5-7-16)21-24-15(12-31-21)11-29-19(27)14-8-9-17(30-20(22)23)18(10-14)28-2/h3-10,12,20H,11H2,1-2H3
InChIKeyAFICDOGAYBAHBR-UHFFFAOYSA-N
XLogP4.79
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-Trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173542
Ethyl 2-(3,4,5-trimethoxybenzamido)thiazole-4-carboxylate
CID 1359240
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 2327631
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
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 71905289
[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
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-4-(trifluoromethoxy)benzamide
CID 2441470
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3189697

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 16503482) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)ccc1OC(F)F.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is AFICDOGAYBAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c1-13(26)25(16-6-4-3-5-7-16)21-24-15(12-31-21)11-29-19(27)14-8-9-17(30-20(22)23)18(10-14)28-2/h3-10,12,20H,11H2,1-2H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 448.45 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 16503482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).