(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C17H21NO4S — CID 1210038

IUPAC(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC
InChIInChI=1S/C17H21NO4S/c1-5-11(3)22-13-8-7-12(9-14(13)21-4)10-15-16(19)18(6-2)17(20)23-15/h7-11H,5-6H2,1-4H3/b15-10+/t11-/m1/s1
InChIKeyJJZQBHLZJLDTBU-HGLKBHAMSA-N
MW335.43 g/mol
LogP3.93
Rot. Bonds6

About (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 1210038) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID1210038
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC
InChIInChI=1S/C17H21NO4S/c1-5-11(3)22-13-8-7-12(9-14(13)21-4)10-15-16(19)18(6-2)17(20)23-15/h7-11H,5-6H2,1-4H3/b15-10+/t11-/m1/s1
InChIKeyJJZQBHLZJLDTBU-HGLKBHAMSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124546427
propan-2-yl 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642115
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1209611
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546384
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719714
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546383
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546382
(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377256
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378962
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126159960
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 1210038) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JJZQBHLZJLDTBU-HGLKBHAMSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-11(3)22-13-8-7-12(9-14(13)21-4)10-15-16(19)18(6-2)17(20)23-15/h7-11H,5-6H2,1-4H3/b15-10+/t11-/m1/s1.
What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 335.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1210038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).