methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate

C22H28F2N4O5S — CID 59203196

IUPACmethyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
SMILESCCN1C(=O)C(CCNc2cccc(OCC(=O)OC)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C22H28F2N4O5S/c1-3-28-19(9-14(11-25)21(30)27-12-18(23)24)34-17(22(28)31)7-8-26-15-5-4-6-16(10-15)33-13-20(29)32-2/h4-6,10,14,17-19,26H,3,7-9,12-13H2,1-2H3,(H,27,30)
InChIKeyMNHGTAAQEHBQIX-UHFFFAOYSA-N
MW498.55 g/mol
LogP2.24
Rot. Bonds13

About methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate

methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate (PubChem CID 59203196) has the molecular formula C22H28F2N4O5S and a molecular weight of 498.55 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
PubChem CID59203196
Molecular FormulaC22H28F2N4O5S
Molecular Weight498.55 g/mol
Exact Mass498.17
IUPAC Namemethyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
SMILESCCN1C(=O)C(CCNc2cccc(OCC(=O)OC)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C22H28F2N4O5S/c1-3-28-19(9-14(11-25)21(30)27-12-18(23)24)34-17(22(28)31)7-8-26-15-5-4-6-16(10-15)33-13-20(29)32-2/h4-6,10,14,17-19,26H,3,7-9,12-13H2,1-2H3,(H,27,30)
InChIKeyMNHGTAAQEHBQIX-UHFFFAOYSA-N
XLogP2.24
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate (CID 59203196) is methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate is CCN1C(=O)C(CCNc2cccc(OCC(=O)OC)c2)SC1CC(C#N)C(=O)NCC(F)F.
What is the InChIKey of methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
The InChIKey is MNHGTAAQEHBQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O5S/c1-3-28-19(9-14(11-25)21(30)27-12-18(23)24)34-17(22(28)31)7-8-26-15-5-4-6-16(10-15)33-13-20(29)32-2/h4-6,10,14,17-19,26H,3,7-9,12-13H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate has a molecular weight of 498.55 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate is sourced from PubChem (CID 59203196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).