(2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide

C24H30N4O4S2 — CID 98391833

About (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide

(2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 98391833) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 98391833
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: COCCCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H30N4O4S2/c1-31-13-3-9-28-23(30)21(16-18-4-6-19(33-2)7-5-18)34-24(28)20(17-25)22(29)26-8-10-27-11-14-32-15-12-27/h4-7,16H,3,8-15H2,1-2H3,(H,26,29)/b21-16-,24-20+
• InChIKey: HOEFBRMKLOGJCL-VCIOACDOSA-N
• XLogP: 0.62
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (CID 98391833) is (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is COCCCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1.

What is the InChIKey of (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is HOEFBRMKLOGJCL-VCIOACDOSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-31-13-3-9-28-23(30)21(16-18-4-6-19(33-2)7-5-18)34-24(28)20(17-25)22(29)26-8-10-27-11-14-32-15-12-27/h4-7,16H,3,8-15H2,1-2H3,(H,26,29)/b21-16-,24-20+.

What are the key properties of (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

(2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 502.66 g/mol, XLogP of 0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 98391833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).