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

C26H23ClN2O3S — CID 137166771

IUPAC(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C26H23ClN2O3S/c1-3-31-22-14-19(13-21(27)24(22)32-16-18-7-5-4-6-8-18)15-23-25(30)29-26(33-23)28-20-11-9-17(2)10-12-20/h4-15H,3,16H2,1-2H3,(H,28,29,30)/b23-15-
InChIKeyJDIAXBYHOQJAIG-HAHDFKILSA-N
MW479.00 g/mol
LogP6.52
Rot. Bonds7

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

(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137166771) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137166771
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C26H23ClN2O3S/c1-3-31-22-14-19(13-21(27)24(22)32-16-18-7-5-4-6-8-18)15-23-25(30)29-26(33-23)28-20-11-9-17(2)10-12-20/h4-15H,3,16H2,1-2H3,(H,28,29,30)/b23-15-
InChIKeyJDIAXBYHOQJAIG-HAHDFKILSA-N
XLogP6.52
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.52
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-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070907
(5Z)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075052
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050327
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080200
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020367
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074297
(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070842
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080234
(5Z)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069633
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051044

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137166771) is (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is JDIAXBYHOQJAIG-HAHDFKILSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-3-31-22-14-19(13-21(27)24(22)32-16-18-7-5-4-6-8-18)15-23-25(30)29-26(33-23)28-20-11-9-17(2)10-12-20/h4-15H,3,16H2,1-2H3,(H,28,29,30)/b23-15-.
What are the key properties of (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137166771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).