ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

C22H30N4O4S — CID 58796563

IUPACethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(C)=O)c2)C(=O)N1CC
InChIInChI=1S/C22H30N4O4S/c1-5-26-20(12-16(14-23)22(29)30-6-2)31-19(21(26)28)10-11-24-17-8-7-9-18(13-17)25(4)15(3)27/h7-9,13,16,19-20,24H,5-6,10-12H2,1-4H3
InChIKeyOGAHJWAKAHMVMT-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.85
Rot. Bonds10

About ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (PubChem CID 58796563) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
PubChem CID58796563
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(C)=O)c2)C(=O)N1CC
InChIInChI=1S/C22H30N4O4S/c1-5-26-20(12-16(14-23)22(29)30-6-2)31-19(21(26)28)10-11-24-17-8-7-9-18(13-17)25(4)15(3)27/h7-9,13,16,19-20,24H,5-6,10-12H2,1-4H3
InChIKeyOGAHJWAKAHMVMT-UHFFFAOYSA-N
XLogP2.85
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The IUPAC name of ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (CID 58796563) is ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The canonical SMILES for ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is CCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(C)=O)c2)C(=O)N1CC.
What is the InChIKey of ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The InChIKey is OGAHJWAKAHMVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-26-20(12-16(14-23)22(29)30-6-2)31-19(21(26)28)10-11-24-17-8-7-9-18(13-17)25(4)15(3)27/h7-9,13,16,19-20,24H,5-6,10-12H2,1-4H3.
What are the key properties of ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate has a molecular weight of 446.57 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is sourced from PubChem (CID 58796563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).