methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C22H28N2O5S — CID 50860034

IUPACmethyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2cc3c(cc2OC)N(C)C(C)(C)CC3C)C1=O
InChIInChI=1S/C22H28N2O5S/c1-12-11-22(3,4)23(5)16-10-17(28-6)14(8-15(12)16)9-18-19(25)24(21(27)30-18)13(2)20(26)29-7/h8-10,12-13H,11H2,1-7H3/b18-9-
InChIKeyFQKTXWLODVWZNX-NVMNQCDNSA-N
MW432.54 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 50860034) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID50860034
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2cc3c(cc2OC)N(C)C(C)(C)CC3C)C1=O
InChIInChI=1S/C22H28N2O5S/c1-12-11-22(3,4)23(5)16-10-17(28-6)14(8-15(12)16)9-18-19(25)24(21(27)30-18)13(2)20(26)29-7/h8-10,12-13H,11H2,1-7H3/b18-9-
InChIKeyFQKTXWLODVWZNX-NVMNQCDNSA-N
XLogP4.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 50860034) is methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C\c2cc3c(cc2OC)N(C)C(C)(C)CC3C)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FQKTXWLODVWZNX-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-12-11-22(3,4)23(5)16-10-17(28-6)14(8-15(12)16)9-18-19(25)24(21(27)30-18)13(2)20(26)29-7/h8-10,12-13H,11H2,1-7H3/b18-9-.
What are the key properties of methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 432.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 50860034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).