[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate

C20H19ClN2O3S — CID 7224446

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Nc2nc(COC(=O)COc3cc(C)ccc3Cl)cs2)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-13-3-6-15(7-4-13)22-20-23-16(12-27-20)10-26-19(24)11-25-18-9-14(2)5-8-17(18)21/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyGNNKNOYPVRSKRB-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.28
Rot. Bonds7

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate (PubChem CID 7224446) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate
PubChem CID7224446
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Nc2nc(COC(=O)COc3cc(C)ccc3Cl)cs2)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-13-3-6-15(7-4-13)22-20-23-16(12-27-20)10-26-19(24)11-25-18-9-14(2)5-8-17(18)21/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyGNNKNOYPVRSKRB-UHFFFAOYSA-N
XLogP5.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7224449
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 8874317
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-chloro-5-methylphenoxy)acetate
CID 7234792
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 7668806
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 31645353
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(2-ethoxyphenyl)propanoate
CID 7524376
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9404250
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate (CID 7224446) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate is Cc1ccc(Nc2nc(COC(=O)COc3cc(C)ccc3Cl)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate?
The InChIKey is GNNKNOYPVRSKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13-3-6-15(7-4-13)22-20-23-16(12-27-20)10-26-19(24)11-25-18-9-14(2)5-8-17(18)21/h3-9,12H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chloro-5-methylphenoxy)acetate has a molecular weight of 402.90 g/mol, XLogP of 5.28, 7 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 2-(2-chloro-5-methylphenoxy)acetate is sourced from PubChem (CID 7224446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).