(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H17ClF3N3O3S — CID 135447413

IUPAC(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC
InChIInChI=1S/C20H17ClF3N3O3S/c1-29-15-6-3-11(7-16(15)30-2)10-25-27-19-26-18(28)17(31-19)9-12-8-13(20(22,23)24)4-5-14(12)21/h3-8,10,17H,9H2,1-2H3,(H,26,27,28)/b25-10+
InChIKeyRJTRDYPIJUYMHG-KIBLKLHPSA-N
MW471.89 g/mol
LogP4.54
Rot. Bonds6

About (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135447413) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135447413
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC
InChIInChI=1S/C20H17ClF3N3O3S/c1-29-15-6-3-11(7-16(15)30-2)10-25-27-19-26-18(28)17(31-19)9-12-8-13(20(22,23)24)4-5-14(12)21/h3-8,10,17H,9H2,1-2H3,(H,26,27,28)/b25-10+
InChIKeyRJTRDYPIJUYMHG-KIBLKLHPSA-N
XLogP4.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135845562
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711996
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
(2E)-5-[(2-chlorophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135753902
(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135782621
(2E)-5-[(2,3-dichlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135527385
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135804785
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135645367
(2E,5S)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852036

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135447413) is (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC.
What is the InChIKey of (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is RJTRDYPIJUYMHG-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-29-15-6-3-11(7-16(15)30-2)10-25-27-19-26-18(28)17(31-19)9-12-8-13(20(22,23)24)4-5-14(12)21/h3-8,10,17H,9H2,1-2H3,(H,26,27,28)/b25-10+.
What are the key properties of (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 471.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135447413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).