methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C23H21N3O6S2 — CID 134472582

IUPACmethyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc(CC(=O)OC)cs2)cc1
InChIInChI=1S/C23H21N3O6S2/c1-3-34(29,30)19-10-6-16(7-11-19)21(32-18-8-4-15(13-24)5-9-18)22(28)26-23-25-17(14-33-23)12-20(27)31-2/h4-11,14,21H,3,12H2,1-2H3,(H,25,26,28)
InChIKeyWFYGWBVVKVMRAM-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.28
Rot. Bonds9

About methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 134472582) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID134472582
Molecular FormulaC23H21N3O6S2
Molecular Weight499.57 g/mol
Exact Mass499.09
IUPAC Namemethyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc(CC(=O)OC)cs2)cc1
InChIInChI=1S/C23H21N3O6S2/c1-3-34(29,30)19-10-6-16(7-11-19)21(32-18-8-4-15(13-24)5-9-18)22(28)26-23-25-17(14-33-23)12-20(27)31-2/h4-11,14,21H,3,12H2,1-2H3,(H,25,26,28)
InChIKeyWFYGWBVVKVMRAM-UHFFFAOYSA-N
XLogP3.28
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
methyl 2-[2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 9141010
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
ethyl 2-[2-[(4-cyanophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10269387
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 122666555
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 61354731
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 134472582) is methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc(CC(=O)OC)cs2)cc1.
What is the InChIKey of methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WFYGWBVVKVMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S2/c1-3-34(29,30)19-10-6-16(7-11-19)21(32-18-8-4-15(13-24)5-9-18)22(28)26-23-25-17(14-33-23)12-20(27)31-2/h4-11,14,21H,3,12H2,1-2H3,(H,25,26,28).
What are the key properties of methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 499.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 134472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).