methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate

C19H19N3O6S — CID 11475576

About methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate

methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate (PubChem CID 11475576) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate
• PubChem CID: 11475576
• Molecular Formula: C19H19N3O6S
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.10
• IUPAC Name: methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate
• SMILES: CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(O)c(C(=O)OC)c2)c(=O)n1CC
• InChI: InChI=1S/C19H19N3O6S/c1-4-22-16(24)15(29-17(22)13(9-20)19(26)28-5-2)10-21-11-6-7-14(23)12(8-11)18(25)27-3/h6-8,10,21,23H,4-5H2,1-3H3/b15-10+,17-13+
• InChIKey: NFDHWDGWXDTBNF-BYGJEXMUSA-N
• XLogP: 0.51
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate?

The IUPAC name of methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate (CID 11475576) is methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate.

What is the SMILES notation for methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate?

The canonical SMILES for methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(O)c(C(=O)OC)c2)c(=O)n1CC.

What is the InChIKey of methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate?

The InChIKey is NFDHWDGWXDTBNF-BYGJEXMUSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-22-16(24)15(29-17(22)13(9-20)19(26)28-5-2)10-21-11-6-7-14(23)12(8-11)18(25)27-3/h6-8,10,21,23H,4-5H2,1-3H3/b15-10+,17-13+.

What are the key properties of methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate?

methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate has a molecular weight of 417.44 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 11475576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).