3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C28H27N5O2S — CID 73014415

About 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 73014415) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 73014415
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1/N=C1\SC(=CN(C)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H27N5O2S/c1-4-30-24-15-10-21(17-29)16-25(24)31-28-33(18-20-8-6-5-7-9-20)27(34)26(36-28)19-32(2)22-11-13-23(35-3)14-12-22/h5-16,19,30H,4,18H2,1-3H3/b26-19?,31-28-
• InChIKey: FDKVVPGVZUSTGF-MOPOZWDISA-N
• XLogP: 5.74
• TPSA: 80.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.74
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-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 73014415) is 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

What is the SMILES notation for 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\SC(=CN(C)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The InChIKey is FDKVVPGVZUSTGF-MOPOZWDISA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-4-30-24-15-10-21(17-29)16-25(24)31-28-33(18-20-8-6-5-7-9-20)27(34)26(36-28)19-32(2)22-11-13-23(35-3)14-12-22/h5-16,19,30H,4,18H2,1-3H3/b26-19?,31-28-.

What are the key properties of 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 497.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 73014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).