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

C20H20N2O3S — CID 7841415

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
SMILESCc1ccc(Nc2nc(COC(=O)CCOc3ccccc3)cs2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-7-9-16(10-8-15)21-20-22-17(14-26-20)13-25-19(23)11-12-24-18-5-3-2-4-6-18/h2-10,14H,11-13H2,1H3,(H,21,22)
InChIKeyACNXHNFFKAIWCR-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.71
Rot. Bonds8

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate (PubChem CID 7841415) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
PubChem CID7841415
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
SMILESCc1ccc(Nc2nc(COC(=O)CCOc3ccccc3)cs2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-7-9-16(10-8-15)21-20-22-17(14-26-20)13-25-19(23)11-12-24-18-5-3-2-4-6-18/h2-10,14H,11-13H2,1H3,(H,21,22)
InChIKeyACNXHNFFKAIWCR-UHFFFAOYSA-N
XLogP4.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(2-ethoxyphenyl)propanoate
CID 7524376
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 7668806
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 8874317
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[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 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7224449
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 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate (CID 7841415) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate is Cc1ccc(Nc2nc(COC(=O)CCOc3ccccc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The InChIKey is ACNXHNFFKAIWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-15-7-9-16(10-8-15)21-20-22-17(14-26-20)13-25-19(23)11-12-24-18-5-3-2-4-6-18/h2-10,14H,11-13H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate has a molecular weight of 368.46 g/mol, XLogP of 4.71, 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 3-phenoxypropanoate is sourced from PubChem (CID 7841415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).