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

C24H32N6O5S2 — CID 11489704

About 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

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 (PubChem CID 11489704) has the molecular formula C24H32N6O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11489704
• Molecular Formula: C24H32N6O5S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.19
• IUPAC Name: 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
• SMILES: CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NS(=O)(=O)CCN3CCN(C)CC3)cc2)c(=O)n1CC
• InChI: InChI=1S/C24H32N6O5S2/c1-4-30-22(31)21(36-23(30)20(16-25)24(32)35-5-2)17-26-18-6-8-19(9-7-18)27-37(33,34)15-14-29-12-10-28(3)11-13-29/h6-9,17,26-27H,4-5,10-15H2,1-3H3/b21-17+,23-20+
• InChIKey: ZYBRJCUDESFCQS-WTZHHTBOSA-N
• XLogP: 0.01
• TPSA: 136.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NS(=O)(=O)CCN3CCN(C)CC3)cc2)c(=O)n1CC.

What is the InChIKey of 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?

The InChIKey is ZYBRJCUDESFCQS-WTZHHTBOSA-N. The full InChI is InChI=1S/C24H32N6O5S2/c1-4-30-22(31)21(36-23(30)20(16-25)24(32)35-5-2)17-26-18-6-8-19(9-7-18)27-37(33,34)15-14-29-12-10-28(3)11-13-29/h6-9,17,26-27H,4-5,10-15H2,1-3H3/b21-17+,23-20+.

What are the key properties of 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?

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 has a molecular weight of 548.69 g/mol, XLogP of 0.01, 10 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11489704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).