ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H23ClN2O4S — CID 99887684

IUPACethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C21H23ClN2O4S/c1-6-28-18(25)11-24-19(26)17(29-20(24)27)8-13-7-14-12(2)10-21(3,4)23(5)16(14)9-15(13)22/h7-10H,6,11H2,1-5H3/b17-8+
InChIKeyJUTZEHRMOWTFJL-CAOOACKPSA-N
MW434.95 g/mol
LogP4.57
Rot. Bonds4

About ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 99887684) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID99887684
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Nameethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C21H23ClN2O4S/c1-6-28-18(25)11-24-19(26)17(29-20(24)27)8-13-7-14-12(2)10-21(3,4)23(5)16(14)9-15(13)22/h7-10H,6,11H2,1-5H3/b17-8+
InChIKeyJUTZEHRMOWTFJL-CAOOACKPSA-N
XLogP4.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.57
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'}

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Related Compounds

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
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 50865072
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)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50865088
methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50864382
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
N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50869126
2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 50869134
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517
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-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 50865822
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JUTZEHRMOWTFJL-CAOOACKPSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-6-28-18(25)11-24-19(26)17(29-20(24)27)8-13-7-14-12(2)10-21(3,4)23(5)16(14)9-15(13)22/h7-10H,6,11H2,1-5H3/b17-8+.
What are the key properties of ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 434.95 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 99887684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).