2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide

C25H22N6O5S2 — CID 4675715

About 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide

2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4675715) has the molecular formula C25H22N6O5S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 4675715
• Molecular Formula: C25H22N6O5S2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: C=CCn1c(=C(C#N)C(=O)NCC2CCCO2)sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1=O
• InChI: InChI=1S/C25H22N6O5S2/c1-2-10-30-23(33)21(37-24(30)18(14-26)22(32)29-15-17-5-3-11-36-17)13-16-6-7-20(19(12-16)31(34)35)38-25-27-8-4-9-28-25/h2,4,6-9,12-13,17H,1,3,5,10-11,15H2,(H,29,32)
• InChIKey: WHFTTZBYUPMORP-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 153.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide (CID 4675715) is 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide is C=CCn1c(=C(C#N)C(=O)NCC2CCCO2)sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1=O.

What is the InChIKey of 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is WHFTTZBYUPMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S2/c1-2-10-30-23(33)21(37-24(30)18(14-26)22(32)29-15-17-5-3-11-36-17)13-16-6-7-20(19(12-16)31(34)35)38-25-27-8-4-9-28-25/h2,4,6-9,12-13,17H,1,3,5,10-11,15H2,(H,29,32).

What are the key properties of 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide?

2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 550.62 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).