(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C16H17NO5S — CID 126095404

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc3c(cc2OCC)OCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-3-5-17-15(18)14(23-16(17)19)7-10-6-12-13(22-9-21-12)8-11(10)20-4-2/h6-8H,3-5,9H2,1-2H3/b14-7+
InChIKeyMSJHXPCCWMFGRM-VGOFMYFVSA-N
MW335.38 g/mol
LogP3.26
Rot. Bonds5

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126095404) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126095404
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc3c(cc2OCC)OCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-3-5-17-15(18)14(23-16(17)19)7-10-6-12-13(22-9-21-12)8-11(10)20-4-2/h6-8H,3-5,9H2,1-2H3/b14-7+
InChIKeyMSJHXPCCWMFGRM-VGOFMYFVSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143183
(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126152754
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 46499606
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126113399
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126106633
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 2929923
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126102071
3-(2-aminoethyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 74869783
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164880
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126095404) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc3c(cc2OCC)OCO3)C1=O.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MSJHXPCCWMFGRM-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-5-17-15(18)14(23-16(17)19)7-10-6-12-13(22-9-21-12)8-11(10)20-4-2/h6-8H,3-5,9H2,1-2H3/b14-7+.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 335.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126095404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).