2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C23H16FN3O2S2 — CID 3840978

About 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3840978) has the molecular formula C23H16FN3O2S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3840978
• Molecular Formula: C23H16FN3O2S2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.07
• IUPAC Name: 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CN1C(=C2S/C(=N\c3ccc(F)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C23H16FN3O2S2/c1-26-18-4-2-3-5-19(18)30-22(26)20-21(29)27(16-10-12-17(28)13-11-16)23(31-20)25-15-8-6-14(24)7-9-15/h2-13,28H,1H3/b22-20?,25-23-
• InChIKey: RXXRJWWFBRVIFN-JMXNCVAZSA-N
• XLogP: 5.71
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3840978) is 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CN1C(=C2S/C(=N\c3ccc(F)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21.

What is the InChIKey of 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is RXXRJWWFBRVIFN-JMXNCVAZSA-N. The full InChI is InChI=1S/C23H16FN3O2S2/c1-26-18-4-2-3-5-19(18)30-22(26)20-21(29)27(16-10-12-17(28)13-11-16)23(31-20)25-15-8-6-14(24)7-9-15/h2-13,28H,1H3/b22-20?,25-23-.

What are the key properties of 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 449.53 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3840978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).