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

C18H19F6N3O2S — CID 90703429

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

4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 90703429) has the molecular formula C18H19F6N3O2S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 90703429
• Molecular Formula: C18H19F6N3O2S
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.11
• IUPAC Name: 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H]1CS/C(=N\c2ccc(C#N)cc2C(F)(F)F)N1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3S.C2HF3O2/c1-10(2)6-12-9-23-15(22(12)3)21-14-5-4-11(8-20)7-13(14)16(17,18)19;3-2(4,5)1(6)7/h4-5,7,10,12H,6,9H2,1-3H3;(H,6,7)/b21-15-;/t12-;/m0./s1
• InChIKey: XSZWJLCKJRNXCL-XSBVRKKISA-N
• XLogP: 5.29
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	5.29
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 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (CID 90703429) is 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is CC(C)C[C@H]1CS/C(=N\c2ccc(C#N)cc2C(F)(F)F)N1C.O=C(O)C(F)(F)F.

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

The InChIKey is XSZWJLCKJRNXCL-XSBVRKKISA-N. The full InChI is InChI=1S/C16H18F3N3S.C2HF3O2/c1-10(2)6-12-9-23-15(22(12)3)21-14-5-4-11(8-20)7-13(14)16(17,18)19;3-2(4,5)1(6)7/h4-5,7,10,12H,6,9H2,1-3H3;(H,6,7)/b21-15-;/t12-;/m0./s1.

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

4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 455.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90703429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).