3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile

C33H35N5O2S2 — CID 142860533

About 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile

3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile (PubChem CID 142860533) has the molecular formula C33H35N5O2S2 and a molecular weight of 597.81 g/mol. Its IUPAC name is 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile
• PubChem CID: 142860533
• Molecular Formula: C33H35N5O2S2
• Molecular Weight: 597.81 g/mol
• Exact Mass: 597.22
• IUPAC Name: 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1CC/N=C1\S/C(=C2\CCSc3ccc(OC)cc3N(C)C2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C33H35N5O2S2/c1-4-35-28-12-10-24(20-34)18-25(28)14-16-36-33-38(21-23-8-6-5-7-9-23)32(39)31(42-33)26-15-17-41-30-13-11-27(40-3)19-29(30)37(2)22-26/h5-13,18-19,35H,4,14-17,21-22H2,1-3H3/b31-26+,36-33-
• InChIKey: WRDBUDNVZUQMDT-FFRWWJTKSA-N
• XLogP: 6.56
• TPSA: 80.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.81
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile (CID 142860533) is 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile.

What is the SMILES notation for 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1CC/N=C1\S/C(=C2\CCSc3ccc(OC)cc3N(C)C2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile?

The InChIKey is WRDBUDNVZUQMDT-FFRWWJTKSA-N. The full InChI is InChI=1S/C33H35N5O2S2/c1-4-35-28-12-10-24(20-34)18-25(28)14-16-36-33-38(21-23-8-6-5-7-9-23)32(39)31(42-33)26-15-17-41-30-13-11-27(40-3)19-29(30)37(2)22-26/h5-13,18-19,35H,4,14-17,21-22H2,1-3H3/b31-26+,36-33-.

What are the key properties of 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile?

3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile has a molecular weight of 597.81 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(5E)-3-benzyl-5-(8-methoxy-6-methyl-3,5-dihydro-2H-1,6-benzothiazocin-4-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 142860533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).