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

C21H19ClN2O3S — CID 7797118

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(Cl)cc2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C21H19ClN2O3S/c1-13-4-9-19(14(2)10-13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3
InChIKeyIDTSBBATDDZBJM-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.45
Rot. Bonds5

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

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate (PubChem CID 7797118) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
PubChem CID7797118
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(Cl)cc2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C21H19ClN2O3S/c1-13-4-9-19(14(2)10-13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3
InChIKeyIDTSBBATDDZBJM-UHFFFAOYSA-N
XLogP5.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851559
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825588
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420995
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
N-[4-[(4-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55579144
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate (CID 7797118) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate is CC(=O)N(c1nc(COC(=O)c2ccc(Cl)cc2)cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate?
The InChIKey is IDTSBBATDDZBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-4-9-19(14(2)10-13)24(15(3)25)21-23-18(12-28-21)11-27-20(26)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate has a molecular weight of 414.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 7797118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).