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

C24H31N5O6S2 — CID 71207712

About 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

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 (PubChem CID 71207712) has the molecular formula C24H31N5O6S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71207712
• Molecular Formula: C24H31N5O6S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.17
• IUPAC Name: 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
• SMILES: CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NS(=O)(=O)CCN3CCC[C@H]3CO)c2)c(=O)n1CC
• InChI: InChI=1S/C24H31N5O6S2/c1-3-29-22(31)21(36-23(29)20(14-25)24(32)35-4-2)15-26-17-7-5-8-18(13-17)27-37(33,34)12-11-28-10-6-9-19(28)16-30/h5,7-8,13,15,19,26-27,30H,3-4,6,9-12,16H2,1-2H3/t19-/m0/s1
• InChIKey: GJDIDQJGIMTXIG-IBGZPJMESA-N
• XLogP: 0.22
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NS(=O)(=O)CCN3CCC[C@H]3CO)c2)c(=O)n1CC.

What is the InChIKey of 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?

The InChIKey is GJDIDQJGIMTXIG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N5O6S2/c1-3-29-22(31)21(36-23(29)20(14-25)24(32)35-4-2)15-26-17-7-5-8-18(13-17)27-37(33,34)12-11-28-10-6-9-19(28)16-30/h5,7-8,13,15,19,26-27,30H,3-4,6,9-12,16H2,1-2H3/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 549.68 g/mol, XLogP of 0.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).