2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C29H25N5O3S — CID 4969056

About 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 4969056) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• PubChem CID: 4969056
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• SMILES: C=CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=O
• InChI: InChI=1S/C29H25N5O3S/c1-2-13-33-28(36)25(38-29(33)24(19-30)27(35)32-14-16-37-17-15-32)18-22-20-34(23-11-7-4-8-12-23)31-26(22)21-9-5-3-6-10-21/h2-12,18,20H,1,13-17H2
• InChIKey: HREVYJURJXIJTN-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 93.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The IUPAC name of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 4969056) is 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

What is the SMILES notation for 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The canonical SMILES for 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is C=CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=O.

What is the InChIKey of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The InChIKey is HREVYJURJXIJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-2-13-33-28(36)25(38-29(33)24(19-30)27(35)32-14-16-37-17-15-32)18-22-20-34(23-11-7-4-8-12-23)31-26(22)21-9-5-3-6-10-21/h2-12,18,20H,1,13-17H2.

What are the key properties of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 523.62 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 4969056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).