ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C21H26N2O4S — CID 50858230

IUPACethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O
InChIInChI=1S/C21H26N2O4S/c1-6-27-18(24)12-23-19(25)17(28-20(23)26)10-14-7-8-16-15(9-14)13(2)11-21(3,4)22(16)5/h7-10,13H,6,11-12H2,1-5H3/b17-10-
InChIKeyHRWJIAUNMDGEAK-YVLHZVERSA-N
MW402.52 g/mol
LogP4.01
Rot. Bonds4

About ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 50858230) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID50858230
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O
InChIInChI=1S/C21H26N2O4S/c1-6-27-18(24)12-23-19(25)17(28-20(23)26)10-14-7-8-16-15(9-14)13(2)11-21(3,4)22(16)5/h7-10,13H,6,11-12H2,1-5H3/b17-10-
InChIKeyHRWJIAUNMDGEAK-YVLHZVERSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.01
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 ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(5Z)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50862218
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 132665042
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 99885848
2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 50858507
(5Z)-3-benzyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 99885879
(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132662838
2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 99885892
methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 99885997
(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50858631
(5Z)-3-phenyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132659674
(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132654053
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 132655638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 50858230) is ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HRWJIAUNMDGEAK-YVLHZVERSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-27-18(24)12-23-19(25)17(28-20(23)26)10-14-7-8-16-15(9-14)13(2)11-21(3,4)22(16)5/h7-10,13H,6,11-12H2,1-5H3/b17-10-.
What are the key properties of ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 402.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 50858230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).