(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C25H27N3O5S — CID 126111607

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(CC)C1=O)OCO2
InChIInChI=1S/C25H27N3O5S/c1-3-28-24(29)23(14-17-13-21-22(33-16-32-21)15-20(17)31-4-2)34-25(28)26-18-5-7-19(8-6-18)27-9-11-30-12-10-27/h5-8,13-15H,3-4,9-12,16H2,1-2H3/b23-14+,26-25-
InChIKeyMBUNTQRIKSICHU-WRIATZMJSA-N
MW481.57 g/mol
LogP4.27
Rot. Bonds6

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126111607) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126111607
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(CC)C1=O)OCO2
InChIInChI=1S/C25H27N3O5S/c1-3-28-24(29)23(14-17-13-21-22(33-16-32-21)15-20(17)31-4-2)34-25(28)26-18-5-7-19(8-6-18)27-9-11-30-12-10-27/h5-8,13-15H,3-4,9-12,16H2,1-2H3/b23-14+,26-25-
InChIKeyMBUNTQRIKSICHU-WRIATZMJSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 126245777
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126100241
(5Z)-3-ethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126243731
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126102071
(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126105180
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126095404
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
(5E)-3-ethyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50869863
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143183
(5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50856256
(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126113976

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(CC)C1=O)OCO2.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MBUNTQRIKSICHU-WRIATZMJSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-3-28-24(29)23(14-17-13-21-22(33-16-32-21)15-20(17)31-4-2)34-25(28)26-18-5-7-19(8-6-18)27-9-11-30-12-10-27/h5-8,13-15H,3-4,9-12,16H2,1-2H3/b23-14+,26-25-.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 481.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126111607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).