(2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide

C22H25F2N3O6S — CID 91896991

About (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide

(2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide (PubChem CID 91896991) has the molecular formula C22H25F2N3O6S and a molecular weight of 497.52 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide
• PubChem CID: 91896991
• Molecular Formula: C22H25F2N3O6S
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.14
• IUPAC Name: (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide
• SMILES: COCCCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC
• InChI: InChI=1S/C22H25F2N3O6S/c1-30-9-4-8-27-20(29)18(34-21(27)15(13-25)19(28)26-7-10-31-2)12-14-5-6-16(33-22(23)24)17(11-14)32-3/h5-6,11-12,22H,4,7-10H2,1-3H3,(H,26,28)/b18-12?,21-15-
• InChIKey: SFCAECFGEDOCOT-JWKZFDHOSA-N
• XLogP: 0.82
• TPSA: 111.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide (CID 91896991) is (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide is COCCCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC.

What is the InChIKey of (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide?

The InChIKey is SFCAECFGEDOCOT-JWKZFDHOSA-N. The full InChI is InChI=1S/C22H25F2N3O6S/c1-30-9-4-8-27-20(29)18(34-21(27)15(13-25)19(28)26-7-10-31-2)12-14-5-6-16(33-22(23)24)17(11-14)32-3/h5-6,11-12,22H,4,7-10H2,1-3H3,(H,26,28)/b18-12?,21-15-.

What are the key properties of (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide?

(2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide has a molecular weight of 497.52 g/mol, XLogP of 0.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 91896991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).