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

C21H19BrN2O3S — CID 55313046

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C21H19BrN2O3S/c1-13-7-8-19(9-14(13)2)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-4-6-17(22)10-16/h4-10,12H,11H2,1-3H3
InChIKeyUBDKZVPIRZIHIR-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.56
Rot. Bonds5

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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate (PubChem CID 55313046) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
PubChem CID55313046
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C21H19BrN2O3S/c1-13-7-8-19(9-14(13)2)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-4-6-17(22)10-16/h4-10,12H,11H2,1-3H3
InChIKeyUBDKZVPIRZIHIR-UHFFFAOYSA-N
XLogP5.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55998379
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
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-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate (CID 55313046) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The InChIKey is UBDKZVPIRZIHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-13-7-8-19(9-14(13)2)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-4-6-17(22)10-16/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate has a molecular weight of 459.37 g/mol, XLogP of 5.56, 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-bromobenzoate is sourced from PubChem (CID 55313046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).