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

C19H18ClN3O3S — CID 137221785

IUPAC5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2NC(=O)C(Cc3cccc(Cl)c3)S2)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-25-15-7-6-13(9-16(15)26-2)11-21-23-19-22-18(24)17(27-19)10-12-4-3-5-14(20)8-12/h3-9,11,17H,10H2,1-2H3,(H,22,23,24)/b21-11+
InChIKeyHDTARIFGHXVREB-SRZZPIQSSA-N
MW403.89 g/mol
LogP3.52
Rot. Bonds6

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

5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137221785) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137221785
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2NC(=O)C(Cc3cccc(Cl)c3)S2)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-25-15-7-6-13(9-16(15)26-2)11-21-23-19-22-18(24)17(27-19)10-12-4-3-5-14(20)8-12/h3-9,11,17H,10H2,1-2H3,(H,22,23,24)/b21-11+
InChIKeyHDTARIFGHXVREB-SRZZPIQSSA-N
XLogP3.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.52
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-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135845562
(2Z)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473262
(2Z,5S)-5-benzyl-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135885577
(2Z)-5-benzyl-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909626
(2Z)-5-[(3-methoxyphenyl)methyl]-2-[(E)-(3-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602811
5-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135522216
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135447332
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135469377
(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137221785) is 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=N/N=C2NC(=O)C(Cc3cccc(Cl)c3)S2)cc1OC.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is HDTARIFGHXVREB-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-25-15-7-6-13(9-16(15)26-2)11-21-23-19-22-18(24)17(27-19)10-12-4-3-5-14(20)8-12/h3-9,11,17H,10H2,1-2H3,(H,22,23,24)/b21-11+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137221785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).