(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C22H27FN2O2S — CID 50867421

IUPAC(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C22H27FN2O2S/c1-7-14(4)25-20(26)19(28-21(25)27)10-15-9-16-13(3)12-22(5,6)24(8-2)18(16)11-17(15)23/h9-12,14H,7-8H2,1-6H3/b19-10-
InChIKeyBETARDLXZSNESR-GRSHGNNSSA-N
MW402.54 g/mol
LogP5.68
Rot. Bonds4

About (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50867421) has the molecular formula C22H27FN2O2S and a molecular weight of 402.54 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50867421
Molecular FormulaC22H27FN2O2S
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C22H27FN2O2S/c1-7-14(4)25-20(26)19(28-21(25)27)10-15-9-16-13(3)12-22(5,6)24(8-2)18(16)11-17(15)23/h9-12,14H,7-8H2,1-6H3/b19-10-
InChIKeyBETARDLXZSNESR-GRSHGNNSSA-N
XLogP5.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5Z)-3-butan-2-yl-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867048
(5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867646
(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-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50869667
(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 50867119
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50867655
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
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 50865340
(5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50867401
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50867607
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
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50867421) is (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)S/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)C1=O.
What is the InChIKey of (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BETARDLXZSNESR-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H27FN2O2S/c1-7-14(4)25-20(26)19(28-21(25)27)10-15-9-16-13(3)12-22(5,6)24(8-2)18(16)11-17(15)23/h9-12,14H,7-8H2,1-6H3/b19-10-.
What are the key properties of (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butan-2-yl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).