3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C28H27N5O2S2 — CID 142264294

About 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 142264294) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 142264294
• Molecular Formula: C28H27N5O2S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)c2ccc(O)cc2S)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H27N5O2S2/c1-4-30-22-12-10-20(16-29)14-23(22)31-28-33(17-19-8-6-5-7-9-19)27(35)26(37-28)18(2)32(3)24-13-11-21(34)15-25(24)36/h5-15,30,34,36H,4,17H2,1-3H3/b26-18+,31-28-
• InChIKey: NIBRGJSAIOBTLQ-QADAMMDLSA-N
• XLogP: 6.12
• TPSA: 91.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 142264294) is 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

What is the SMILES notation for 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)c2ccc(O)cc2S)C(=O)N1Cc1ccccc1.

What is the InChIKey of 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The InChIKey is NIBRGJSAIOBTLQ-QADAMMDLSA-N. The full InChI is InChI=1S/C28H27N5O2S2/c1-4-30-22-12-10-20(16-29)14-23(22)31-28-33(17-19-8-6-5-7-9-19)27(35)26(37-28)18(2)32(3)24-13-11-21(34)15-25(24)36/h5-15,30,34,36H,4,17H2,1-3H3/b26-18+,31-28-.

What are the key properties of 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 529.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 142264294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).