methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H21FN2O4S — CID 50865671

IUPACmethyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C20H21FN2O4S/c1-11-9-20(2,3)22(4)15-8-14(21)12(6-13(11)15)7-16-18(25)23(19(26)28-16)10-17(24)27-5/h6-9H,10H2,1-5H3/b16-7-
InChIKeyAMLYLVFXYSQZRF-APSNUPSMSA-N
MW404.46 g/mol
LogP3.67
Rot. Bonds3

About methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 50865671) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID50865671
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Namemethyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C20H21FN2O4S/c1-11-9-20(2,3)22(4)15-8-14(21)12(6-13(11)15)7-16-18(25)23(19(26)28-16)10-17(24)27-5/h6-9H,10H2,1-5H3/b16-7-
InChIKeyAMLYLVFXYSQZRF-APSNUPSMSA-N
XLogP3.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50864382
ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 99887684
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 50865340
2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 50864807
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50867670
(5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867646
2-[(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50867609
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 50865822
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 99887355
2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 50865065
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50865333
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 50865884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 50865671) is methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is AMLYLVFXYSQZRF-APSNUPSMSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-11-9-20(2,3)22(4)15-8-14(21)12(6-13(11)15)7-16-18(25)23(19(26)28-16)10-17(24)27-5/h6-9H,10H2,1-5H3/b16-7-.
What are the key properties of methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 404.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 50865671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).