4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C28H25F3N6O3S — CID 88853780

IUPAC4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCOc1cc(C)c(/N=C2\SCC(=O)N2/N=C/c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1
InChIInChI=1S/C28H25F3N6O3S/c1-17-12-23(39-3)13-18(2)25(17)36-27-37(24(38)15-41-27)35-14-19-4-6-20(7-5-19)26(32)34-16-33-21-8-10-22(11-9-21)40-28(29,30)31/h4-14,16H,15H2,1-3H3,(H2,32,33,34)/b35-14+,36-27-
InChIKeyTUKLKZUYQZNHOC-KOOBQSBJSA-N
MW582.61 g/mol
LogP5.87
Rot. Bonds8

About 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 88853780) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
PubChem CID88853780
Molecular FormulaC28H25F3N6O3S
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCOc1cc(C)c(/N=C2\SCC(=O)N2/N=C/c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1
InChIInChI=1S/C28H25F3N6O3S/c1-17-12-23(39-3)13-18(2)25(17)36-27-37(24(38)15-41-27)35-14-19-4-6-20(7-5-19)26(32)34-16-33-21-8-10-22(11-9-21)40-28(29,30)31/h4-14,16H,15H2,1-3H3,(H2,32,33,34)/b35-14+,36-27-
InChIKeyTUKLKZUYQZNHOC-KOOBQSBJSA-N
XLogP5.87
TPSA114.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one
CID 121484987
4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123747418
3-[(Z)-benzylideneamino]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 5498782
4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123745074
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 155585850
4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123979554
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123306970
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 88853780) is 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is COc1cc(C)c(/N=C2\SCC(=O)N2/N=C/c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1.
What is the InChIKey of 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is TUKLKZUYQZNHOC-KOOBQSBJSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-17-12-23(39-3)13-18(2)25(17)36-27-37(24(38)15-41-27)35-14-19-4-6-20(7-5-19)26(32)34-16-33-21-8-10-22(11-9-21)40-28(29,30)31/h4-14,16H,15H2,1-3H3,(H2,32,33,34)/b35-14+,36-27-.
What are the key properties of 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 582.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 88853780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).