ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate

C21H27N3O4S — CID 71816301

IUPACethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(N(CC=C(C)C)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H27N3O4S/c1-6-27-18(25)21(4,5)28-17-9-7-16(8-10-17)24(13-11-15(2)3)20(26)23-19-22-12-14-29-19/h7-12,14H,6,13H2,1-5H3,(H,22,23,26)
InChIKeyGUBPWRJZAJZCFG-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.87
Rot. Bonds8

About ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate

ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate (PubChem CID 71816301) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate
PubChem CID71816301
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(N(CC=C(C)C)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H27N3O4S/c1-6-27-18(25)21(4,5)28-17-9-7-16(8-10-17)24(13-11-15(2)3)20(26)23-19-22-12-14-29-19/h7-12,14H,6,13H2,1-5H3,(H,22,23,26)
InChIKeyGUBPWRJZAJZCFG-UHFFFAOYSA-N
XLogP4.87
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate (CID 71816301) is ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(N(CC=C(C)C)C(=O)Nc2nccs2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate?
The InChIKey is GUBPWRJZAJZCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-6-27-18(25)21(4,5)28-17-9-7-16(8-10-17)24(13-11-15(2)3)20(26)23-19-22-12-14-29-19/h7-12,14H,6,13H2,1-5H3,(H,22,23,26).
What are the key properties of ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate has a molecular weight of 417.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-methylbut-2-enyl(1,3-thiazol-2-ylcarbamoyl)amino]phenoxy]propanoate is sourced from PubChem (CID 71816301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).