5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C25H23ClF3N3OS2 — CID 5127928

About 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 5127928) has the molecular formula C25H23ClF3N3OS2 and a molecular weight of 538.06 g/mol. Its IUPAC name is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 5127928
• Molecular Formula: C25H23ClF3N3OS2
• Molecular Weight: 538.06 g/mol
• Exact Mass: 537.09
• IUPAC Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3cccc(C(F)(F)F)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClF3N3OS2/c1-2-31-19-14-16(26)11-12-20(19)34-23(31)21-22(33)32(18-9-4-3-5-10-18)24(35-21)30-17-8-6-7-15(13-17)25(27,28)29/h6-8,11-14,18H,2-5,9-10H2,1H3/b23-21?,30-24-
• InChIKey: GDWWDNICOVHGSP-CBKDQVEYSA-N
• XLogP: 8.06
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.06
LogP ≤ 5	8.06
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 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 5127928) is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3cccc(C(F)(F)F)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21.

What is the InChIKey of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is GDWWDNICOVHGSP-CBKDQVEYSA-N. The full InChI is InChI=1S/C25H23ClF3N3OS2/c1-2-31-19-14-16(26)11-12-20(19)34-23(31)21-22(33)32(18-9-4-3-5-10-18)24(35-21)30-17-8-6-7-15(13-17)25(27,28)29/h6-8,11-14,18H,2-5,9-10H2,1H3/b23-21?,30-24-.

What are the key properties of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 538.06 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5127928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).