3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C29H26F3N5OS2 — CID 88915869

About 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 88915869) has the molecular formula C29H26F3N5OS2 and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 88915869
• Molecular Formula: C29H26F3N5OS2
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.15
• IUPAC Name: 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1/N=C1\S/C(=C\Sc2ccccc2N(C)C)C(=O)N1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H26F3N5OS2/c1-4-34-22-13-12-19(16-33)15-23(22)35-28-37(17-20-8-7-9-21(14-20)29(30,31)32)27(38)26(40-28)18-39-25-11-6-5-10-24(25)36(2)3/h5-15,18,34H,4,17H2,1-3H3/b26-18-,35-28-
• InChIKey: DEUJOUBPIMJGNJ-NPHIWGBESA-N
• XLogP: 7.47
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 88915869) is 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

What is the SMILES notation for 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C\Sc2ccccc2N(C)C)C(=O)N1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The InChIKey is DEUJOUBPIMJGNJ-NPHIWGBESA-N. The full InChI is InChI=1S/C29H26F3N5OS2/c1-4-34-22-13-12-19(16-33)15-23(22)35-28-37(17-20-8-7-9-21(14-20)29(30,31)32)27(38)26(40-28)18-39-25-11-6-5-10-24(25)36(2)3/h5-15,18,34H,4,17H2,1-3H3/b26-18-,35-28-.

What are the key properties of 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 581.69 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 88915869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).