[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate

C21H19ClN2O3S — CID 7668806

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(Nc2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-14-2-8-17(9-3-14)23-21-24-18(13-28-21)12-27-20(26)11-10-19(25)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,24)
InChIKeyARCBJGXGMZRASO-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.55
Rot. Bonds8

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 7668806) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID7668806
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(Nc2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-14-2-8-17(9-3-14)23-21-24-18(13-28-21)12-27-20(26)11-10-19(25)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,24)
InChIKeyARCBJGXGMZRASO-UHFFFAOYSA-N
XLogP5.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate
CID 7224446
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(2-ethoxyphenyl)propanoate
CID 7524376
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 7668806) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is Cc1ccc(Nc2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is ARCBJGXGMZRASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-14-2-8-17(9-3-14)23-21-24-18(13-28-21)12-27-20(26)11-10-19(25)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,24).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 414.91 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7668806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).