(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C21H14Cl3N3O2S — CID 136755697

IUPAC(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C21H14Cl3N3O2S/c22-13-3-1-2-12(8-13)9-19-20(28)26-21(30-19)27-25-11-15-5-7-18(29-15)16-10-14(23)4-6-17(16)24/h1-8,10-11,19H,9H2,(H,26,27,28)/b25-11-/t19-/m0/s1
InChIKeyXLNAAHMOQOKEIA-KUNXUTQJSA-N
MW478.79 g/mol
LogP6.07
Rot. Bonds5

About (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 136755697) has the molecular formula C21H14Cl3N3O2S and a molecular weight of 478.79 g/mol. Its IUPAC name is (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID136755697
Molecular FormulaC21H14Cl3N3O2S
Molecular Weight478.79 g/mol
Exact Mass476.99
IUPAC Name(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C21H14Cl3N3O2S/c22-13-3-1-2-12(8-13)9-19-20(28)26-21(30-19)27-25-11-15-5-7-18(29-15)16-10-14(23)4-6-17(16)24/h1-8,10-11,19H,9H2,(H,26,27,28)/b25-11-/t19-/m0/s1
InChIKeyXLNAAHMOQOKEIA-KUNXUTQJSA-N
XLogP6.07
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z,5R)-2-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135920456
(2E)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135711989
(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712029
(2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135712261
(2Z,5S)-2-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135878944
(2Z)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473262
(2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712131
(2E)-2-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712087
5-benzyl-2-[[5-(2-fluorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135500177
(2Z)-2-[(Z)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135444134
5-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135522216
(2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135712201

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 136755697) is (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@H]1Cc1cccc(Cl)c1.
What is the InChIKey of (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XLNAAHMOQOKEIA-KUNXUTQJSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2S/c22-13-3-1-2-12(8-13)9-19-20(28)26-21(30-19)27-25-11-15-5-7-18(29-15)16-10-14(23)4-6-17(16)24/h1-8,10-11,19H,9H2,(H,26,27,28)/b25-11-/t19-/m0/s1.
What are the key properties of (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 478.79 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[(3-chlorophenyl)methyl]-2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136755697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).