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

C21H18F2N2O5S — CID 31636080

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccccc2OC(F)F)cs1
InChIInChI=1S/C21H18F2N2O5S/c1-13(26)25(16-8-4-6-10-18(16)28-2)21-24-14(12-31-21)11-29-19(27)15-7-3-5-9-17(15)30-20(22)23/h3-10,12,20H,11H2,1-2H3
InChIKeyZUKWVURMDKXSKP-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.79
Rot. Bonds8

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

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate (PubChem CID 31636080) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate
PubChem CID31636080
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccccc2OC(F)F)cs1
InChIInChI=1S/C21H18F2N2O5S/c1-13(26)25(16-8-4-6-10-18(16)28-2)21-24-14(12-31-21)11-29-19(27)15-7-3-5-9-17(15)30-20(22)23/h3-10,12,20H,11H2,1-2H3
InChIKeyZUKWVURMDKXSKP-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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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate (CID 31636080) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccccc2OC(F)F)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate?
The InChIKey is ZUKWVURMDKXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c1-13(26)25(16-8-4-6-10-18(16)28-2)21-24-14(12-31-21)11-29-19(27)15-7-3-5-9-17(15)30-20(22)23/h3-10,12,20H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate 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-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 31636080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).