4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C24H23N5OS2 — CID 5375820

About 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 5375820) has the molecular formula C24H23N5OS2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
• PubChem CID: 5375820
• Molecular Formula: C24H23N5OS2
• Molecular Weight: 461.62 g/mol
• Exact Mass: 461.13
• IUPAC Name: 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
• SMILES: C=CCN1/C(=C2\S/C(=N\c3cc(C#N)ccc3NCC)N(CC)C2=O)Sc2ccccc21
• InChI: InChI=1S/C24H23N5OS2/c1-4-13-29-19-9-7-8-10-20(19)31-23(29)21-22(30)28(6-3)24(32-21)27-18-14-16(15-25)11-12-17(18)26-5-2/h4,7-12,14,26H,1,5-6,13H2,2-3H3/b23-21+,27-24-
• InChIKey: MZJUNKVGZQZJAT-RSDHFFELSA-N
• XLogP: 5.54
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?

The IUPAC name of 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 5375820) is 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

What is the SMILES notation for 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?

The canonical SMILES for 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is C=CCN1/C(=C2\S/C(=N\c3cc(C#N)ccc3NCC)N(CC)C2=O)Sc2ccccc21.

What is the InChIKey of 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?

The InChIKey is MZJUNKVGZQZJAT-RSDHFFELSA-N. The full InChI is InChI=1S/C24H23N5OS2/c1-4-13-29-19-9-7-8-10-20(19)31-23(29)21-22(30)28(6-3)24(32-21)27-18-14-16(15-25)11-12-17(18)26-5-2/h4,7-12,14,26H,1,5-6,13H2,2-3H3/b23-21+,27-24-.

What are the key properties of 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?

4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 461.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethylamino)-3-[[(5E)-3-ethyl-4-oxo-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 5375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).