2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C27H20FN5O4S2 — CID 3878149

About 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 3878149) has the molecular formula C27H20FN5O4S2 and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 3878149
• Molecular Formula: C27H20FN5O4S2
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.09
• IUPAC Name: 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C27H20FN5O4S2/c1-27(2,3)23(34)19(15-29)25-32(18-8-6-17(28)7-9-18)24(35)22(38-25)14-16-5-10-21(20(13-16)33(36)37)39-26-30-11-4-12-31-26/h4-14H,1-3H3
• InChIKey: AGPSQDKBDHTSMT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 131.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 3878149) is 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The InChIKey is AGPSQDKBDHTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S2/c1-27(2,3)23(34)19(15-29)25-32(18-8-6-17(28)7-9-18)24(35)22(38-25)14-16-5-10-21(20(13-16)33(36)37)39-26-30-11-4-12-31-26/h4-14H,1-3H3.

What are the key properties of 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 561.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 3878149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).