(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C24H21N3O4S — CID 91896426

About (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 91896426) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• PubChem CID: 91896426
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• SMILES: COc1cc(C=c2s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O
• InChI: InChI=1S/C24H21N3O4S/c1-31-20-13-16(9-10-19(20)28)14-21-23(30)27(17-7-3-2-4-8-17)24(32-21)18(15-25)22(29)26-11-5-6-12-26/h2-4,7-10,13-14,28H,5-6,11-12H2,1H3/b21-14?,24-18-
• InChIKey: ZMSXRKCOSUMMEC-XBMAICIHSA-N
• XLogP: 1.74
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The IUPAC name of (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 91896426) is (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

What is the SMILES notation for (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The canonical SMILES for (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is COc1cc(C=c2s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O.

What is the InChIKey of (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The InChIKey is ZMSXRKCOSUMMEC-XBMAICIHSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-31-20-13-16(9-10-19(20)28)14-21-23(30)27(17-7-3-2-4-8-17)24(32-21)18(15-25)22(29)26-11-5-6-12-26/h2-4,7-10,13-14,28H,5-6,11-12H2,1H3/b21-14?,24-18-.

What are the key properties of (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 447.52 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 91896426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).