4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C19H16F3N3S — CID 15679898

IUPAC4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCC1CN(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(C#N)cc2)S1
InChIInChI=1S/C19H16F3N3S/c1-2-17-12-25(16-5-3-4-14(10-16)19(20,21)22)18(26-17)24-15-8-6-13(11-23)7-9-15/h3-10,17H,2,12H2,1H3/b24-18-
InChIKeyYGGHRZJZQWKTLE-MOHJPFBDSA-N
MW375.42 g/mol
LogP5.60
Rot. Bonds3

About 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 15679898) has the molecular formula C19H16F3N3S and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID15679898
Molecular FormulaC19H16F3N3S
Molecular Weight375.42 g/mol
Exact Mass375.10
IUPAC Name4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCC1CN(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(C#N)cc2)S1
InChIInChI=1S/C19H16F3N3S/c1-2-17-12-25(16-5-3-4-14(10-16)19(20,21)22)18(26-17)24-15-8-6-13(11-23)7-9-15/h3-10,17H,2,12H2,1H3/b24-18-
InChIKeyYGGHRZJZQWKTLE-MOHJPFBDSA-N
XLogP5.60
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.60
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-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 15679898) is 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile is CCC1CN(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(C#N)cc2)S1.
What is the InChIKey of 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is YGGHRZJZQWKTLE-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H16F3N3S/c1-2-17-12-25(16-5-3-4-14(10-16)19(20,21)22)18(26-17)24-15-8-6-13(11-23)7-9-15/h3-10,17H,2,12H2,1H3/b24-18-.
What are the key properties of 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 375.42 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 15679898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).