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

C22H21FN2O3S — CID 9386904

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1
InChIInChI=1S/C22H21FN2O3S/c1-13-6-8-19(9-15(13)3)25(16(4)26)22-24-18(12-29-22)11-28-21(27)17-7-5-14(2)20(23)10-17/h5-10,12H,11H2,1-4H3
InChIKeyTVUDZYMSTVCFNZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.25
Rot. Bonds5

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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate (PubChem CID 9386904) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
PubChem CID9386904
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1
InChIInChI=1S/C22H21FN2O3S/c1-13-6-8-19(9-15(13)3)25(16(4)26)22-24-18(12-29-22)11-28-21(27)17-7-5-14(2)20(23)10-17/h5-10,12H,11H2,1-4H3
InChIKeyTVUDZYMSTVCFNZ-UHFFFAOYSA-N
XLogP5.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55998379
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 55306608
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate (CID 9386904) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The InChIKey is TVUDZYMSTVCFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-13-6-8-19(9-15(13)3)25(16(4)26)22-24-18(12-29-22)11-28-21(27)17-7-5-14(2)20(23)10-17/h5-10,12H,11H2,1-4H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate has a molecular weight of 412.49 g/mol, XLogP of 5.25, 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 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).