[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate

C23H23ClN2O4S — CID 42989707

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1
InChIInChI=1S/C23H23ClN2O4S/c1-14-6-4-5-7-19(14)26-21(27)11-22-25-18(13-31-22)12-29-23(28)16(3)30-20-9-8-17(24)10-15(20)2/h4-10,13,16H,11-12H2,1-3H3,(H,26,27)
InChIKeyQRFYHDDJLKNJOQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.11
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 42989707) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID42989707
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1
InChIInChI=1S/C23H23ClN2O4S/c1-14-6-4-5-7-19(14)26-21(27)11-22-25-18(13-31-22)12-29-23(28)16(3)30-20-9-8-17(24)10-15(20)2/h4-10,13,16H,11-12H2,1-3H3,(H,26,27)
InChIKeyQRFYHDDJLKNJOQ-UHFFFAOYSA-N
XLogP5.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate with MolForge

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4858226
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42985080
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16528452
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-(2-iodoanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42969953
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate (CID 42989707) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)Oc2ccc(Cl)cc2C)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is QRFYHDDJLKNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-14-6-4-5-7-19(14)26-21(27)11-22-25-18(13-31-22)12-29-23(28)16(3)30-20-9-8-17(24)10-15(20)2/h4-10,13,16H,11-12H2,1-3H3,(H,26,27).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 458.97 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 42989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).