3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid

C18H21ClF3N3O2S — CID 91158249

About 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 91158249) has the molecular formula C18H21ClF3N3O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 91158249
• Molecular Formula: C18H21ClF3N3O2S
• Molecular Weight: 435.90 g/mol
• Exact Mass: 435.10
• IUPAC Name: 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C#N)cc(Cl)c1/N=C1\SC[C@H](CC(C)C)N1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20ClN3S.C2HF3O2/c1-10(2)5-13-9-21-16(20(13)4)19-15-11(3)6-12(8-18)7-14(15)17;3-2(4,5)1(6)7/h6-7,10,13H,5,9H2,1-4H3;(H,6,7)/b19-16-;/t13-;/m0./s1
• InChIKey: SGPIMWSEFPQOPZ-OERZLPCLSA-N
• XLogP: 5.23
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.90
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid (CID 91158249) is 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid is Cc1cc(C#N)cc(Cl)c1/N=C1\SC[C@H](CC(C)C)N1C.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is SGPIMWSEFPQOPZ-OERZLPCLSA-N. The full InChI is InChI=1S/C16H20ClN3S.C2HF3O2/c1-10(2)5-13-9-21-16(20(13)4)19-15-11(3)6-12(8-18)7-14(15)17;3-2(4,5)1(6)7/h6-7,10,13H,5,9H2,1-4H3;(H,6,7)/b19-16-;/t13-;/m0./s1.

What are the key properties of 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 435.90 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-methyl-4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).