2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile

C23H18F2N2O4S — CID 3453406

About 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile

2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (PubChem CID 3453406) has the molecular formula C23H18F2N2O4S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
• PubChem CID: 3453406
• Molecular Formula: C23H18F2N2O4S
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.10
• IUPAC Name: 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
• SMILES: COCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2ccccc2OC(F)F)c1=O
• InChI: InChI=1S/C23H18F2N2O4S/c1-30-12-11-27-21(29)19(13-16-9-5-6-10-18(16)31-23(24)25)32-22(27)17(14-26)20(28)15-7-3-2-4-8-15/h2-10,13,23H,11-12H2,1H3
• InChIKey: QDGIDEOENZOXGP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 81.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?

The IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (CID 3453406) is 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.

What is the SMILES notation for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?

The canonical SMILES for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is COCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2ccccc2OC(F)F)c1=O.

What is the InChIKey of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?

The InChIKey is QDGIDEOENZOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c1-30-12-11-27-21(29)19(13-16-9-5-6-10-18(16)31-23(24)25)32-22(27)17(14-26)20(28)15-7-3-2-4-8-15/h2-10,13,23H,11-12H2,1H3.

What are the key properties of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?

2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile has a molecular weight of 456.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 3453406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).