(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C21H24N2O3S — CID 50865822

IUPAC(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C21H24N2O3S/c1-7-8-23-19(24)18(27-20(23)25)10-14-9-15-13(2)12-21(3,4)22(5)16(15)11-17(14)26-6/h7,9-12H,1,8H2,2-6H3/b18-10+
InChIKeyGHJSAGHCOXWRKE-VCHYOVAHSA-N
MW384.50 g/mol
LogP4.55
Rot. Bonds4

About (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 50865822) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID50865822
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C21H24N2O3S/c1-7-8-23-19(24)18(27-20(23)25)10-14-9-15-13(2)12-21(3,4)22(5)16(15)11-17(14)26-6/h7,9-12H,1,8H2,2-6H3/b18-10+
InChIKeyGHJSAGHCOXWRKE-VCHYOVAHSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 50865953
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
(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 50864074
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 50865072
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
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126072712
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 50865340
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
(5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50865088

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 50865822) is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)N(C)C(C)(C)C=C3C)C1=O.
What is the InChIKey of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is GHJSAGHCOXWRKE-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-7-8-23-19(24)18(27-20(23)25)10-14-9-15-13(2)12-21(3,4)22(5)16(15)11-17(14)26-6/h7,9-12H,1,8H2,2-6H3/b18-10+.
What are the key properties of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 384.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50865822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).