(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C26H22N2O4S — CID 137020264

IUPAC(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1
InChIInChI=1S/C26H22N2O4S/c1-2-17-3-8-20(9-4-17)27-26-28-25(29)24(33-26)14-18-5-10-21(11-6-18)30-15-19-7-12-22-23(13-19)32-16-31-22/h3-14H,2,15-16H2,1H3,(H,27,28,29)/b24-14-
InChIKeyKRUYNIWIFUSBCR-OYKKKHCWSA-N
MW458.54 g/mol
LogP5.45
Rot. Bonds6

About (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137020264) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137020264
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1
InChIInChI=1S/C26H22N2O4S/c1-2-17-3-8-20(9-4-17)27-26-28-25(29)24(33-26)14-18-5-10-21(11-6-18)30-15-19-7-12-22-23(13-19)32-16-31-22/h3-14H,2,15-16H2,1H3,(H,27,28,29)/b24-14-
InChIKeyKRUYNIWIFUSBCR-OYKKKHCWSA-N
XLogP5.45
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020186
(5Z)-2-(4-ethylphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137044187
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
CID 136596877
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557
(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137131340
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139523
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5E)-2-(4-ethoxyphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137139474
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137020264) is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1.
What is the InChIKey of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KRUYNIWIFUSBCR-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-2-17-3-8-20(9-4-17)27-26-28-25(29)24(33-26)14-18-5-10-21(11-6-18)30-15-19-7-12-22-23(13-19)32-16-31-22/h3-14H,2,15-16H2,1H3,(H,27,28,29)/b24-14-.
What are the key properties of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 458.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).