5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H19ClFN3O2S2 — CID 3254711

About 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3254711) has the molecular formula C25H19ClFN3O2S2 and a molecular weight of 512.03 g/mol. Its IUPAC name is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3254711
• Molecular Formula: C25H19ClFN3O2S2
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.06
• IUPAC Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(OC)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H19ClFN3O2S2/c1-3-29-20-14-15(26)4-13-21(20)33-24(29)22-23(31)30(18-9-5-16(27)6-10-18)25(34-22)28-17-7-11-19(32-2)12-8-17/h4-14H,3H2,1-2H3/b24-22?,28-25-
• InChIKey: BTPNEZCKPMZVFX-GGSCRPRVSA-N
• XLogP: 7.06
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
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 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 3254711) is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(OC)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is BTPNEZCKPMZVFX-GGSCRPRVSA-N. The full InChI is InChI=1S/C25H19ClFN3O2S2/c1-3-29-20-14-15(26)4-13-21(20)33-24(29)22-23(31)30(18-9-5-16(27)6-10-18)25(34-22)28-17-7-11-19(32-2)12-8-17/h4-14H,3H2,1-2H3/b24-22?,28-25-.

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 512.03 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3254711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).