3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C16H17NO5S — CID 3254211

IUPAC3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)SC(=Cc2cc3c(cc2OC)OCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-4-9(2)17-15(18)14(23-16(17)19)6-10-5-12-13(22-8-21-12)7-11(10)20-3/h5-7,9H,4,8H2,1-3H3
InChIKeyDMVWDETYZKMAHA-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.26
Rot. Bonds4

About 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3254211) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3254211
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)SC(=Cc2cc3c(cc2OC)OCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-4-9(2)17-15(18)14(23-16(17)19)6-10-5-12-13(22-8-21-12)7-11(10)20-3/h5-7,9H,4,8H2,1-3H3
InChIKeyDMVWDETYZKMAHA-UHFFFAOYSA-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)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126016311
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 46499606
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6372764
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4982704
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 78414923
tert-butyl 2-[(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490584

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3254211) is 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)SC(=Cc2cc3c(cc2OC)OCO3)C1=O.
What is the InChIKey of 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DMVWDETYZKMAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-4-9(2)17-15(18)14(23-16(17)19)6-10-5-12-13(22-8-21-12)7-11(10)20-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-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 3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).