3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C24H24ClN5OS2 — CID 3725969

About 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 3725969) has the molecular formula C24H24ClN5OS2 and a molecular weight of 498.08 g/mol. Its IUPAC name is 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 3725969
• Molecular Formula: C24H24ClN5OS2
• Molecular Weight: 498.08 g/mol
• Exact Mass: 497.11
• IUPAC Name: 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC
• InChI: InChI=1S/C24H24ClN5OS2/c1-4-6-11-30-22(31)21(23-29(3)19-13-16(25)8-10-20(19)32-23)33-24(30)28-18-12-15(14-26)7-9-17(18)27-5-2/h7-10,12-13,27H,4-6,11H2,1-3H3/b23-21?,28-24-
• InChIKey: QYOFHDNQJIXOFY-NIQWRRMZSA-N
• XLogP: 6.42
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.08
LogP ≤ 5	6.42
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-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 3725969) is 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

What is the SMILES notation for 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The canonical SMILES for 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC.

What is the InChIKey of 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The InChIKey is QYOFHDNQJIXOFY-NIQWRRMZSA-N. The full InChI is InChI=1S/C24H24ClN5OS2/c1-4-6-11-30-22(31)21(23-29(3)19-13-16(25)8-10-20(19)32-23)33-24(30)28-18-12-15(14-26)7-9-17(18)27-5-2/h7-10,12-13,27H,4-6,11H2,1-3H3/b23-21?,28-24-.

What are the key properties of 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 498.08 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 3725969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).