(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C33H30N2O5S — CID 137071096

IUPAC(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H30N2O5S/c1-3-38-30-18-24(20-31-32(36)35-33(41-31)34-26-12-8-5-9-13-26)14-16-28(30)40-22-25-15-17-27(29(19-25)37-2)39-21-23-10-6-4-7-11-23/h4-20H,3,21-22H2,1-2H3,(H,34,35,36)/b31-20+
InChIKeyJYNDZPBNIGAMON-AJBULDERSA-N
MW566.68 g/mol
LogP7.14
Rot. Bonds11

About (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137071096) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID137071096
Molecular FormulaC33H30N2O5S
Molecular Weight566.68 g/mol
Exact Mass566.19
IUPAC Name(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H30N2O5S/c1-3-38-30-18-24(20-31-32(36)35-33(41-31)34-26-12-8-5-9-13-26)14-16-28(30)40-22-25-15-17-27(29(19-25)37-2)39-21-23-10-6-4-7-11-23/h4-20H,3,21-22H2,1-2H3,(H,34,35,36)/b31-20+
InChIKeyJYNDZPBNIGAMON-AJBULDERSA-N
XLogP7.14
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070832
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044048
(5E)-2-(3-chlorophenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063265
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486971
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069530

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137071096) is (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is JYNDZPBNIGAMON-AJBULDERSA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-3-38-30-18-24(20-31-32(36)35-33(41-31)34-26-12-8-5-9-13-26)14-16-28(30)40-22-25-15-17-27(29(19-25)37-2)39-21-23-10-6-4-7-11-23/h4-20H,3,21-22H2,1-2H3,(H,34,35,36)/b31-20+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 566.68 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).