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

C21H18F2N2O3S — CID 7725492

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C21H18F2N2O3S/c1-12-7-8-16(9-13(12)2)25(14(3)26)21-24-15(11-29-21)10-28-20(27)19-17(22)5-4-6-18(19)23/h4-9,11H,10H2,1-3H3
InChIKeyNSNBNTJMMZEOAH-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.08
Rot. Bonds5

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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (PubChem CID 7725492) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
PubChem CID7725492
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C21H18F2N2O3S/c1-12-7-8-16(9-13(12)2)25(14(3)26)21-24-15(11-29-21)10-28-20(27)19-17(22)5-4-6-18(19)23/h4-9,11H,10H2,1-3H3
InChIKeyNSNBNTJMMZEOAH-UHFFFAOYSA-N
XLogP5.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate (CID 7725492) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2c(F)cccc2F)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
The InChIKey is NSNBNTJMMZEOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12-7-8-16(9-13(12)2)25(14(3)26)21-24-15(11-29-21)10-28-20(27)19-17(22)5-4-6-18(19)23/h4-9,11H,10H2,1-3H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate has a molecular weight of 416.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate is sourced from PubChem (CID 7725492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).