(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

C23H24N2O5S — CID 126102071

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCCOC)C1=O)OCO2
InChIInChI=1S/C23H24N2O5S/c1-3-28-18-14-20-19(29-15-30-20)12-16(18)13-21-22(26)25(10-7-11-27-2)23(31-21)24-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3/b21-13+,24-23-
InChIKeyIMGFKAWUTZCYGJ-GRUKXCDCSA-N
MW440.52 g/mol
LogP4.45
Rot. Bonds8

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126102071) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126102071
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCCOC)C1=O)OCO2
InChIInChI=1S/C23H24N2O5S/c1-3-28-18-14-20-19(29-15-30-20)12-16(18)13-21-22(26)25(10-7-11-27-2)23(31-21)24-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3/b21-13+,24-23-
InChIKeyIMGFKAWUTZCYGJ-GRUKXCDCSA-N
XLogP4.45
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126100241
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126111607
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4204115
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3729370
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126095404
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 126245777
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143183
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126104298
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126106746

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 126102071) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCCOC)C1=O)OCO2.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is IMGFKAWUTZCYGJ-GRUKXCDCSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-3-28-18-14-20-19(29-15-30-20)12-16(18)13-21-22(26)25(10-7-11-27-2)23(31-21)24-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3/b21-13+,24-23-.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 440.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).