ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C25H33N5O6S2 — CID 11467162

IUPACethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NS(=O)(=O)CCN3CCCCC3CO)cc2)c(=O)n1CC
InChIInChI=1S/C25H33N5O6S2/c1-3-30-23(32)22(37-24(30)21(15-26)25(33)36-4-2)16-27-18-8-10-19(11-9-18)28-38(34,35)14-13-29-12-6-5-7-20(29)17-31/h8-11,16,20,27-28,31H,3-7,12-14,17H2,1-2H3/b22-16+,24-21+
InChIKeySFDOGMJBFBWDPB-YERUZACWSA-N
MW563.70 g/mol
LogP0.61
Rot. Bonds11

About ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11467162) has the molecular formula C25H33N5O6S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID11467162
Molecular FormulaC25H33N5O6S2
Molecular Weight563.70 g/mol
Exact Mass563.19
IUPAC Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NS(=O)(=O)CCN3CCCCC3CO)cc2)c(=O)n1CC
InChIInChI=1S/C25H33N5O6S2/c1-3-30-23(32)22(37-24(30)21(15-26)25(33)36-4-2)16-27-18-8-10-19(11-9-18)28-38(34,35)14-13-29-12-6-5-7-20(29)17-31/h8-11,16,20,27-28,31H,3-7,12-14,17H2,1-2H3/b22-16+,24-21+
InChIKeySFDOGMJBFBWDPB-YERUZACWSA-N
XLogP0.61
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl 2-cyano-2-[3-ethyl-5-[[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207712
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11489704
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58813091
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 11453851
ethyl (2Z)-2-[(5Z)-5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 2524905
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methoxyanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623988
ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207718
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11268798
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11305747
ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207717
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11167734
methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
CID 71207732

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 11467162) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NS(=O)(=O)CCN3CCCCC3CO)cc2)c(=O)n1CC.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is SFDOGMJBFBWDPB-YERUZACWSA-N. The full InChI is InChI=1S/C25H33N5O6S2/c1-3-30-23(32)22(37-24(30)21(15-26)25(33)36-4-2)16-27-18-8-10-19(11-9-18)28-38(34,35)14-13-29-12-6-5-7-20(29)17-31/h8-11,16,20,27-28,31H,3-7,12-14,17H2,1-2H3/b22-16+,24-21+.
What are the key properties of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 563.70 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11467162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).