methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate

C22H20Cl2N2O4S — CID 134041540

IUPACmethyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O4S/c1-29-22(28)11-19(14-2-4-15(23)5-3-14)26-20(27)10-17-13-31-21(25-17)12-30-18-8-6-16(24)7-9-18/h2-9,13,19H,10-12H2,1H3,(H,26,27)
InChIKeyYALXZUIZGHLQGS-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.99
Rot. Bonds9

About methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate

methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate (PubChem CID 134041540) has the molecular formula C22H20Cl2N2O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
PubChem CID134041540
Molecular FormulaC22H20Cl2N2O4S
Molecular Weight479.39 g/mol
Exact Mass478.05
IUPAC Namemethyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O4S/c1-29-22(28)11-19(14-2-4-15(23)5-3-14)26-20(27)10-17-13-31-21(25-17)12-30-18-8-6-16(24)7-9-18/h2-9,13,19H,10-12H2,1H3,(H,26,27)
InChIKeyYALXZUIZGHLQGS-UHFFFAOYSA-N
XLogP4.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 18100503
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 55478764
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
N-(2-amino-1-cyclopropylethyl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119617460
2-[2-[(4-ethylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46266194
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608769
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)acetamide
CID 55448105
N'-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]pyridine-2-carbohydrazide
CID 35076867
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-propylphenyl)acetamide
CID 18231102
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55577890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate (CID 134041540) is methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is YALXZUIZGHLQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S/c1-29-22(28)11-19(14-2-4-15(23)5-3-14)26-20(27)10-17-13-31-21(25-17)12-30-18-8-6-16(24)7-9-18/h2-9,13,19H,10-12H2,1H3,(H,26,27).
What are the key properties of methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 479.39 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 134041540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).