methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H21NO6S — CID 124546427

IUPACmethyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC
InChIInChI=1S/C18H21NO6S/c1-5-11(2)25-13-7-6-12(8-14(13)23-3)9-15-17(21)19(18(22)26-15)10-16(20)24-4/h6-9,11H,5,10H2,1-4H3/b15-9-/t11-/m0/s1
InChIKeyRMMCCLCBCYZBSH-GPILYODUSA-N
MW379.43 g/mol
LogP3.08
Rot. Bonds7

About methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124546427) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124546427
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC
InChIInChI=1S/C18H21NO6S/c1-5-11(2)25-13-7-6-12(8-14(13)23-3)9-15-17(21)19(18(22)26-15)10-16(20)24-4/h6-9,11H,5,10H2,1-4H3/b15-9-/t11-/m0/s1
InChIKeyRMMCCLCBCYZBSH-GPILYODUSA-N
XLogP3.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641175
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-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1210038
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
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
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719714
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
CID 126176696
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546383
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124546427) is methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC.
What is the InChIKey of methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RMMCCLCBCYZBSH-GPILYODUSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-5-11(2)25-13-7-6-12(8-14(13)23-3)9-15-17(21)19(18(22)26-15)10-16(20)24-4/h6-9,11H,5,10H2,1-4H3/b15-9-/t11-/m0/s1.
What are the key properties of methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 379.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124546427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).