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

C19H22N4O4S — CID 58813023

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

(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 58813023) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 58813023
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)O
• InChI: InChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-5-7-14(8-6-13)27-10-9-22(2)3/h5-8,12,21H,4,9-10H2,1-3H3,(H,25,26)/b16-12+,18-15-
• InChIKey: AQRLDCBYBHEHIH-JWOYBMEHSA-N
• XLogP: 0.48
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 58813023) is (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)O.

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

The InChIKey is AQRLDCBYBHEHIH-JWOYBMEHSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-5-7-14(8-6-13)27-10-9-22(2)3/h5-8,12,21H,4,9-10H2,1-3H3,(H,25,26)/b16-12+,18-15-.

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

(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 58813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).