(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one

C30H30N2O3S — CID 137021425

IUPAC(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H30N2O3S/c1-5-7-24-16-23(17-26(34-4)28(24)35-19-22-10-8-20(3)9-11-22)18-27-29(33)32-30(36-27)31-25-14-12-21(6-2)13-15-25/h5,8-18H,1,6-7,19H2,2-4H3,(H,31,32,33)/b27-18-
InChIKeyHUFUHILSSSAVGC-IMRQLAEWSA-N
MW498.65 g/mol
LogP6.77
Rot. Bonds9

About (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021425) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137021425
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H30N2O3S/c1-5-7-24-16-23(17-26(34-4)28(24)35-19-22-10-8-20(3)9-11-22)18-27-29(33)32-30(36-27)31-25-14-12-21(6-2)13-15-25/h5,8-18H,1,6-7,19H2,2-4H3,(H,31,32,33)/b27-18-
InChIKeyHUFUHILSSSAVGC-IMRQLAEWSA-N
XLogP6.77
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080136
ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
CID 137021386
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020840
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021079
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069680
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079517
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074824
2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
CID 137118329
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 137118316

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137021425) is (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HUFUHILSSSAVGC-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-5-7-24-16-23(17-26(34-4)28(24)35-19-22-10-8-20(3)9-11-22)18-27-29(33)32-30(36-27)31-25-14-12-21(6-2)13-15-25/h5,8-18H,1,6-7,19H2,2-4H3,(H,31,32,33)/b27-18-.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 498.65 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).