(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C25H19Cl3N2O3S — CID 137080234

IUPAC(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H19Cl3N2O3S/c1-2-32-20-12-16(11-18(27)23(20)33-14-15-7-4-3-5-8-15)13-21-24(31)30-25(34-21)29-19-10-6-9-17(26)22(19)28/h3-13H,2,14H2,1H3,(H,29,30,31)/b21-13+
InChIKeyMHDVDAAQHOXTHF-FYJGNVAPSA-N
MW533.86 g/mol
LogP7.52
Rot. Bonds7

About (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080234) has the molecular formula C25H19Cl3N2O3S and a molecular weight of 533.86 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137080234
Molecular FormulaC25H19Cl3N2O3S
Molecular Weight533.86 g/mol
Exact Mass532.02
IUPAC Name(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H19Cl3N2O3S/c1-2-32-20-12-16(11-18(27)23(20)33-14-15-7-4-3-5-8-15)13-21-24(31)30-25(34-21)29-19-10-6-9-17(26)22(19)28/h3-13H,2,14H2,1H3,(H,29,30,31)/b21-13+
InChIKeyMHDVDAAQHOXTHF-FYJGNVAPSA-N
XLogP7.52
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077235
(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-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079889
(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137166771
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080978
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
(5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070907
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
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-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 137077320
2-(2,3-dichlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135406807

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137080234) is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MHDVDAAQHOXTHF-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H19Cl3N2O3S/c1-2-32-20-12-16(11-18(27)23(20)33-14-15-7-4-3-5-8-15)13-21-24(31)30-25(34-21)29-19-10-6-9-17(26)22(19)28/h3-13H,2,14H2,1H3,(H,29,30,31)/b21-13+.
What are the key properties of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 533.86 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).