(2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C31H24FN5O2S — CID 44601616

About (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 44601616) has the molecular formula C31H24FN5O2S and a molecular weight of 549.63 g/mol. Its IUPAC name is (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 44601616
• Molecular Formula: C31H24FN5O2S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.16
• IUPAC Name: (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H24FN5O2S/c1-31(2,3)28(38)25(17-33)30-37(24-13-11-22(32)12-14-24)29(39)26(40-30)16-21-19-36(23-9-5-4-6-10-23)35-27(21)20-8-7-15-34-18-20/h4-16,18-19H,1-3H3/b26-16+,30-25+
• InChIKey: LKPRWKRQXNNBDW-AZAHZSLLSA-N
• XLogP: 4.40
• TPSA: 93.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 44601616) is (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

What is the SMILES notation for (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The canonical SMILES for (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The InChIKey is LKPRWKRQXNNBDW-AZAHZSLLSA-N. The full InChI is InChI=1S/C31H24FN5O2S/c1-31(2,3)28(38)25(17-33)30-37(24-13-11-22(32)12-14-24)29(39)26(40-30)16-21-19-36(23-9-5-4-6-10-23)35-27(21)20-8-7-15-34-18-20/h4-16,18-19H,1-3H3/b26-16+,30-25+.

What are the key properties of (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

(2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 549.63 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 44601616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).