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

C22H30N4O5S — CID 59203046

IUPACmethyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
SMILESCCNC(=O)C(C#N)CC1SC(CCNc2cccc(OCC(=O)OC)c2)C(=O)N1CC
InChIInChI=1S/C22H30N4O5S/c1-4-24-21(28)15(13-23)11-19-26(5-2)22(29)18(32-19)9-10-25-16-7-6-8-17(12-16)31-14-20(27)30-3/h6-8,12,15,18-19,25H,4-5,9-11,14H2,1-3H3,(H,24,28)
InChIKeyHIMNDPKPICZLPA-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.00
Rot. Bonds12

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

methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate (PubChem CID 59203046) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-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-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
PubChem CID59203046
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Namemethyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate
SMILESCCNC(=O)C(C#N)CC1SC(CCNc2cccc(OCC(=O)OC)c2)C(=O)N1CC
InChIInChI=1S/C22H30N4O5S/c1-4-24-21(28)15(13-23)11-19-26(5-2)22(29)18(32-19)9-10-25-16-7-6-8-17(12-16)31-14-20(27)30-3/h6-8,12,15,18-19,25H,4-5,9-11,14H2,1-3H3,(H,24,28)
InChIKeyHIMNDPKPICZLPA-UHFFFAOYSA-N
XLogP2.00
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.00
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-(ethylamino)-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-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate (CID 59203046) is methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-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-(ethylamino)-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-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate is CCNC(=O)C(C#N)CC1SC(CCNc2cccc(OCC(=O)OC)c2)C(=O)N1CC.
What is the InChIKey of methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
The InChIKey is HIMNDPKPICZLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-4-24-21(28)15(13-23)11-19-26(5-2)22(29)18(32-19)9-10-25-16-7-6-8-17(12-16)31-14-20(27)30-3/h6-8,12,15,18-19,25H,4-5,9-11,14H2,1-3H3,(H,24,28).
What are the key properties of methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate?
methyl 2-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate has a molecular weight of 462.57 g/mol, XLogP of 2.00, 12 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-(ethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenoxy]acetate is sourced from PubChem (CID 59203046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).