(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C18H12Cl2N2O4S — CID 137076500

IUPAC(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)NC1=O)OCO2
InChIInChI=1S/C18H12Cl2N2O4S/c1-24-13-7-15-14(25-8-26-15)4-9(13)5-16-17(23)22-18(27-16)21-10-2-3-11(19)12(20)6-10/h2-7H,8H2,1H3,(H,21,22,23)/b16-5+
InChIKeyDEXLADWJIQCWPJ-FZSIALSZSA-N
MW423.28 g/mol
LogP4.62
Rot. Bonds3

About (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137076500) has the molecular formula C18H12Cl2N2O4S and a molecular weight of 423.28 g/mol. Its IUPAC name is (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137076500
Molecular FormulaC18H12Cl2N2O4S
Molecular Weight423.28 g/mol
Exact Mass421.99
IUPAC Name(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)NC1=O)OCO2
InChIInChI=1S/C18H12Cl2N2O4S/c1-24-13-7-15-14(25-8-26-15)4-9(13)5-16-17(23)22-18(27-16)21-10-2-3-11(19)12(20)6-10/h2-7H,8H2,1H3,(H,21,22,23)/b16-5+
InChIKeyDEXLADWJIQCWPJ-FZSIALSZSA-N
XLogP4.62
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
(5Z)-2-(3,4-dichlorophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135563148
(5E)-2-(2,3-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050986
(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 135643689
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137020094
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535365
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-2-(3-chlorophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522684
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 137076500) is (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is COc1cc2c(cc1/C=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)NC1=O)OCO2.
What is the InChIKey of (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DEXLADWJIQCWPJ-FZSIALSZSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S/c1-24-13-7-15-14(25-8-26-15)4-9(13)5-16-17(23)22-18(27-16)21-10-2-3-11(19)12(20)6-10/h2-7H,8H2,1H3,(H,21,22,23)/b16-5+.
What are the key properties of (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 423.28 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).