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

C22H20F2N2O5S — CID 16503484

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C22H20F2N2O5S/c1-13-5-4-6-17(9-13)26(14(2)27)22-25-16(12-32-22)11-30-20(28)15-7-8-18(31-21(23)24)19(10-15)29-3/h4-10,12,21H,11H2,1-3H3
InChIKeyUCIABNSRNOXXRZ-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.10
Rot. Bonds8

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 16503484) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID16503484
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C22H20F2N2O5S/c1-13-5-4-6-17(9-13)26(14(2)27)22-25-16(12-32-22)11-30-20(28)15-7-8-18(31-21(23)24)19(10-15)29-3/h4-10,12,21H,11H2,1-3H3
InChIKeyUCIABNSRNOXXRZ-UHFFFAOYSA-N
XLogP5.10
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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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
(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
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
Ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4194510
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214462

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 16503484) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)ccc1OC(F)F.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is UCIABNSRNOXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-13-5-4-6-17(9-13)26(14(2)27)22-25-16(12-32-22)11-30-20(28)15-7-8-18(31-21(23)24)19(10-15)29-3/h4-10,12,21H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 462.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 16503484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).