N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

C22H16F3N3S2 — CID 2388408

IUPACN-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESFC(F)(F)c1ccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)cc1
InChIInChI=1S/C22H16F3N3S2/c23-22(24,25)18-10-8-17(9-11-18)14-27-28-19(20-7-4-12-29-20)15-30-21(28)26-13-16-5-2-1-3-6-16/h1-12,14-15H,13H2/b26-21-,27-14?
InChIKeyHPWKOALQPDYHOM-NOVXAQIMSA-N
MW443.52 g/mol
LogP6.28
Rot. Bonds5

About N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2388408) has the molecular formula C22H16F3N3S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID2388408
Molecular FormulaC22H16F3N3S2
Molecular Weight443.52 g/mol
Exact Mass443.07
IUPAC NameN-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESFC(F)(F)c1ccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)cc1
InChIInChI=1S/C22H16F3N3S2/c23-22(24,25)18-10-8-17(9-11-18)14-27-28-19(20-7-4-12-29-20)15-30-21(28)26-13-16-5-2-1-3-6-16/h1-12,14-15H,13H2/b26-21-,27-14?
InChIKeyHPWKOALQPDYHOM-NOVXAQIMSA-N
XLogP6.28
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 2388408) is N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is FC(F)(F)c1ccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is HPWKOALQPDYHOM-NOVXAQIMSA-N. The full InChI is InChI=1S/C22H16F3N3S2/c23-22(24,25)18-10-8-17(9-11-18)14-27-28-19(20-7-4-12-29-20)15-30-21(28)26-13-16-5-2-1-3-6-16/h1-12,14-15H,13H2/b26-21-,27-14?.
What are the key properties of N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 443.52 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).