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

C21H19ClN2O3S — CID 7838555

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C21H19ClN2O3S/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
InChIKeyVSCYAIDIJNASIY-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.45
Rot. Bonds5

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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 7838555) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
PubChem CID7838555
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C21H19ClN2O3S/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
InChIKeyVSCYAIDIJNASIY-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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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (CID 7838555) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2cccc(Cl)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is VSCYAIDIJNASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/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-chlorobenzoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-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-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 7838555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).