[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate

C21H19FN2O3S — CID 7789325

IUPAC[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(F)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C21H19FN2O3S/c1-13-5-4-6-14(2)19(13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-7-9-17(22)10-8-16/h4-10,12H,11H2,1-3H3
InChIKeyRBWPOCDOCREHNX-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.94
Rot. Bonds5

About [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate

[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 7789325) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
PubChem CID7789325
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(F)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C21H19FN2O3S/c1-13-5-4-6-14(2)19(13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-7-9-17(22)10-8-16/h4-10,12H,11H2,1-3H3
InChIKeyRBWPOCDOCREHNX-UHFFFAOYSA-N
XLogP4.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (CID 7789325) is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate is CC(=O)N(c1nc(COC(=O)c2ccc(F)cc2)cs1)c1c(C)cccc1C.
What is the InChIKey of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is RBWPOCDOCREHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-5-4-6-14(2)19(13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-7-9-17(22)10-8-16/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 398.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 7789325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).