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

C20H19ClN2O2S — CID 50865072

IUPAC(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C20H19ClN2O2S/c1-6-7-23-18(24)17(26-19(23)25)9-13-8-14-12(2)11-20(3,4)22(5)16(14)10-15(13)21/h1,8-11H,7H2,2-5H3/b17-9+
InChIKeyDUQCCQJZEZSLRN-RQZCQDPDSA-N
MW386.90 g/mol
LogP4.64
Rot. Bonds2

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

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 50865072) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID50865072
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C20H19ClN2O2S/c1-6-7-23-18(24)17(26-19(23)25)9-13-8-14-12(2)11-20(3,4)22(5)16(14)10-15(13)21/h1,8-11H,7H2,2-5H3/b17-9+
InChIKeyDUQCCQJZEZSLRN-RQZCQDPDSA-N
XLogP4.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 50865072) is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O.
What is the InChIKey of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DUQCCQJZEZSLRN-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-6-7-23-18(24)17(26-19(23)25)9-13-8-14-12(2)11-20(3,4)22(5)16(14)10-15(13)21/h1,8-11H,7H2,2-5H3/b17-9+.
What are the key properties of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 386.90 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50865072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).