(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C20H23N5O4S — CID 58796164

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 58796164) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 58796164
• Molecular Formula: C20H23N5O4S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.15
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCN(C)CC(=O)Nc1cccc(N/C=c2/s/c(=C(/C#N)C(=O)O)n(CC)c2=O)c1
• InChI: InChI=1S/C20H23N5O4S/c1-4-24(3)12-17(26)23-14-8-6-7-13(9-14)22-11-16-18(27)25(5-2)19(30-16)15(10-21)20(28)29/h6-9,11,22H,4-5,12H2,1-3H3,(H,23,26)(H,28,29)/b16-11+,19-15-
• InChIKey: JLJLQTZOUNOJSZ-SRDSUALGSA-N
• XLogP: 0.43
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 58796164) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCN(C)CC(=O)Nc1cccc(N/C=c2/s/c(=C(/C#N)C(=O)O)n(CC)c2=O)c1.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The InChIKey is JLJLQTZOUNOJSZ-SRDSUALGSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-4-24(3)12-17(26)23-14-8-6-7-13(9-14)22-11-16-18(27)25(5-2)19(30-16)15(10-21)20(28)29/h6-9,11,22H,4-5,12H2,1-3H3,(H,23,26)(H,28,29)/b16-11+,19-15-.

What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[ethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 58796164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).