(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H15Cl2IN2O3S — CID 137044519

IUPAC(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC
InChIInChI=1S/C20H15Cl2IN2O3S/c1-3-7-28-18-13(23)8-11(9-15(18)27-2)10-16-19(26)25-20(29-16)24-14-6-4-5-12(21)17(14)22/h3-6,8-10H,1,7H2,2H3,(H,24,25,26)/b16-10+
InChIKeyVHSUNOOXTJUVDS-MHWRWJLKSA-N
MW561.23 g/mol
LogP6.06
Rot. Bonds6

About (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137044519) has the molecular formula C20H15Cl2IN2O3S and a molecular weight of 561.23 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137044519
Molecular FormulaC20H15Cl2IN2O3S
Molecular Weight561.23 g/mol
Exact Mass559.92
IUPAC Name(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC
InChIInChI=1S/C20H15Cl2IN2O3S/c1-3-7-28-18-13(23)8-11(9-15(18)27-2)10-16-19(26)25-20(29-16)24-14-6-4-5-12(21)17(14)22/h3-6,8-10H,1,7H2,2H3,(H,24,25,26)/b16-10+
InChIKeyVHSUNOOXTJUVDS-MHWRWJLKSA-N
XLogP6.06
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.23
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136715861
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050991
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079889
methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 137080070
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135422689
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051119
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080860
2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447199

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137044519) is (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC.
What is the InChIKey of (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VHSUNOOXTJUVDS-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15Cl2IN2O3S/c1-3-7-28-18-13(23)8-11(9-15(18)27-2)10-16-19(26)25-20(29-16)24-14-6-4-5-12(21)17(14)22/h3-6,8-10H,1,7H2,2H3,(H,24,25,26)/b16-10+.
What are the key properties of (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 561.23 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).