5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H21N3OS2 — CID 3740386

About 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3740386) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3740386
• Molecular Formula: C22H21N3OS2
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.11
• IUPAC Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C22H21N3OS2/c1-4-14-25-20(26)19(28-22(25)23-16-12-10-15(3)11-13-16)21-24(5-2)17-8-6-7-9-18(17)27-21/h4,6-13H,1,5,14H2,2-3H3/b21-19?,23-22-
• InChIKey: RXKXABMJAOTFEL-PLFWMWSJSA-N
• XLogP: 5.55
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3740386) is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is RXKXABMJAOTFEL-PLFWMWSJSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-4-14-25-20(26)19(28-22(25)23-16-12-10-15(3)11-13-16)21-24(5-2)17-8-6-7-9-18(17)27-21/h4,6-13H,1,5,14H2,2-3H3/b21-19?,23-22-.

What are the key properties of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 407.56 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3740386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).