(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C23H26F2N2O4S — CID 2372012

About (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2372012) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 2372012
• Molecular Formula: C23H26F2N2O4S
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.16
• IUPAC Name: (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)C(C)(C)C
• InChI: InChI=1S/C23H26F2N2O4S/c1-5-30-12-6-11-27-20(29)18(13-15-7-9-16(10-8-15)31-22(24)25)32-21(27)17(14-26)19(28)23(2,3)4/h7-10,13,22H,5-6,11-12H2,1-4H3/b18-13-,21-17+
• InChIKey: OBOGYPYEFRSATM-BXJGCXJASA-N
• XLogP: 3.06
• TPSA: 81.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2372012) is (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

What is the SMILES notation for (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The canonical SMILES for (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)C(C)(C)C.

What is the InChIKey of (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The InChIKey is OBOGYPYEFRSATM-BXJGCXJASA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-5-30-12-6-11-27-20(29)18(13-15-7-9-16(10-8-15)31-22(24)25)32-21(27)17(14-26)19(28)23(2,3)4/h7-10,13,22H,5-6,11-12H2,1-4H3/b18-13-,21-17+.

What are the key properties of (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 464.53 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2372012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).