(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C26H23F2N3O4S — CID 2341100

About (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 2341100) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• PubChem CID: 2341100
• Molecular Formula: C26H23F2N3O4S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.14
• IUPAC Name: (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• SMILES: COc1cc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)ccc1OC(F)F
• InChI: InChI=1S/C26H23F2N3O4S/c1-16-5-8-18(9-6-16)31-24(33)22(14-17-7-10-20(35-26(27)28)21(13-17)34-2)36-25(31)19(15-29)23(32)30-11-3-4-12-30/h5-10,13-14,26H,3-4,11-12H2,1-2H3/b22-14+,25-19+
• InChIKey: VROTZFQCMBZLRK-WAFZPUJNSA-N
• XLogP: 2.94
• TPSA: 84.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 2341100) is (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

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

The canonical SMILES for (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is COc1cc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)ccc1OC(F)F.

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

The InChIKey is VROTZFQCMBZLRK-WAFZPUJNSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-16-5-8-18(9-6-16)31-24(33)22(14-17-7-10-20(35-26(27)28)21(13-17)34-2)36-25(31)19(15-29)23(32)30-11-3-4-12-30/h5-10,13-14,26H,3-4,11-12H2,1-2H3/b22-14+,25-19+.

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

(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 511.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 2341100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).