4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile

C19H24F3N3S — CID 57068062

IUPAC4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc(C#N)c(C(F)(F)F)c2)N1CC(C)C
InChIInChI=1S/C19H24F3N3S/c1-5-13(4)17-11-26-18(25(17)10-12(2)3)24-15-7-6-14(9-23)16(8-15)19(20,21)22/h6-8,12-13,17H,5,10-11H2,1-4H3/b24-18-/t13?,17-/m1/s1
InChIKeyBVLAFMZZIVGAHT-VRZKJGNZSA-N
MW383.48 g/mol
LogP5.68
Rot. Bonds5

About 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile

4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 57068062) has the molecular formula C19H24F3N3S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID57068062
Molecular FormulaC19H24F3N3S
Molecular Weight383.48 g/mol
Exact Mass383.16
IUPAC Name4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc(C#N)c(C(F)(F)F)c2)N1CC(C)C
InChIInChI=1S/C19H24F3N3S/c1-5-13(4)17-11-26-18(25(17)10-12(2)3)24-15-7-6-14(9-23)16(8-15)19(20,21)22/h6-8,12-13,17H,5,10-11H2,1-4H3/b24-18-/t13?,17-/m1/s1
InChIKeyBVLAFMZZIVGAHT-VRZKJGNZSA-N
XLogP5.68
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile (CID 57068062) is 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile is CCC(C)[C@H]1CS/C(=N\c2ccc(C#N)c(C(F)(F)F)c2)N1CC(C)C.
What is the InChIKey of 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BVLAFMZZIVGAHT-VRZKJGNZSA-N. The full InChI is InChI=1S/C19H24F3N3S/c1-5-13(4)17-11-26-18(25(17)10-12(2)3)24-15-7-6-14(9-23)16(8-15)19(20,21)22/h6-8,12-13,17H,5,10-11H2,1-4H3/b24-18-/t13?,17-/m1/s1.
What are the key properties of 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-butan-2-yl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57068062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).