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

C27H31N5OS2 — CID 142860563

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

3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 142860563) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 142860563
• Molecular Formula: C27H31N5OS2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[[(5E)-3-cyclohexyl-5-[1-(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)c2ccccc2S)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C27H31N5OS2/c1-4-29-21-15-14-19(17-28)16-22(21)30-27-32(20-10-6-5-7-11-20)26(33)25(35-27)18(2)31(3)23-12-8-9-13-24(23)34/h8-9,12-16,20,29,34H,4-7,10-11H2,1-3H3/b25-18+,30-27-
• InChIKey: IPYYFMPWGXSGMA-ZXICBKASSA-N
• XLogP: 6.54
• TPSA: 71.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 142860563) is 3-[[(5E)-3-cyclohexyl-5-[1-(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-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[[(5E)-3-cyclohexyl-5-[1-(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)c2ccccc2S)C(=O)N1C1CCCCC1.

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

The InChIKey is IPYYFMPWGXSGMA-ZXICBKASSA-N. The full InChI is InChI=1S/C27H31N5OS2/c1-4-29-21-15-14-19(17-28)16-22(21)30-27-32(20-10-6-5-7-11-20)26(33)25(35-27)18(2)31(3)23-12-8-9-13-24(23)34/h8-9,12-16,20,29,34H,4-7,10-11H2,1-3H3/b25-18+,30-27-.

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

3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 505.71 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 142860563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).