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

C16H17NO5S — CID 46499606

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc2c(cc1/C=C1/SC(=O)N(C(C)C)C1=O)OCO2
InChIInChI=1S/C16H17NO5S/c1-4-20-11-7-13-12(21-8-22-13)5-10(11)6-14-15(18)17(9(2)3)16(19)23-14/h5-7,9H,4,8H2,1-3H3/b14-6+
InChIKeyDTGQFLQPANRANI-MKMNVTDBSA-N
MW335.38 g/mol
LogP3.26
Rot. Bonds4

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

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 46499606) 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-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID46499606
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc2c(cc1/C=C1/SC(=O)N(C(C)C)C1=O)OCO2
InChIInChI=1S/C16H17NO5S/c1-4-20-11-7-13-12(21-8-22-13)5-10(11)6-14-15(18)17(9(2)3)16(19)23-14/h5-7,9H,4,8H2,1-3H3/b14-6+
InChIKeyDTGQFLQPANRANI-MKMNVTDBSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126095404
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126080300
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
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126016311
(5E)-5-[(5-ethoxy-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126025645
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
methyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126029167
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 46499606) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CCOc1cc2c(cc1/C=C1/SC(=O)N(C(C)C)C1=O)OCO2.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is DTGQFLQPANRANI-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-4-20-11-7-13-12(21-8-22-13)5-10(11)6-14-15(18)17(9(2)3)16(19)23-14/h5-7,9H,4,8H2,1-3H3/b14-6+.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 335.38 g/mol, XLogP of 3.26, 4 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-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46499606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).