(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one

C19H16FN3OS2 — CID 90385382

About (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 90385382) has the molecular formula C19H16FN3OS2 and a molecular weight of 385.49 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 90385382
• Molecular Formula: C19H16FN3OS2
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.07
• IUPAC Name: (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C2\Sc3c(F)cccc3N2C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C19H16FN3OS2/c1-3-23-17(24)16(26-19(23)21-12-8-5-4-6-9-12)18-22(2)14-11-7-10-13(20)15(14)25-18/h4-11H,3H2,1-2H3/b18-16+,21-19-
• InChIKey: RVVVNXBUEXCBQL-DHZPKXATSA-N
• XLogP: 4.82
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one (CID 90385382) is (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\Sc3c(F)cccc3N2C)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is RVVVNXBUEXCBQL-DHZPKXATSA-N. The full InChI is InChI=1S/C19H16FN3OS2/c1-3-23-17(24)16(26-19(23)21-12-8-5-4-6-9-12)18-22(2)14-11-7-10-13(20)15(14)25-18/h4-11H,3H2,1-2H3/b18-16+,21-19-.

What are the key properties of (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 90385382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).