methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate

C23H30N2O4S — CID 132668983

IUPACmethyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C1=O
InChIInChI=1S/C23H30N2O4S/c1-13(2)25-18-9-8-16(10-17(18)14(3)12-23(25,5)6)11-19-20(26)24(22(28)30-19)15(4)21(27)29-7/h8-11,13-15H,12H2,1-7H3/b19-11+
InChIKeyWYFHIGXBORDGHL-YBFXNURJSA-N
MW430.57 g/mol
LogP4.78
Rot. Bonds4

About methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate

methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 132668983) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID132668983
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Namemethyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C1=O
InChIInChI=1S/C23H30N2O4S/c1-13(2)25-18-9-8-16(10-17(18)14(3)12-23(25,5)6)11-19-20(26)24(22(28)30-19)15(4)21(27)29-7/h8-11,13-15H,12H2,1-7H3/b19-11+
InChIKeyWYFHIGXBORDGHL-YBFXNURJSA-N
XLogP4.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.78
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 methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-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

Related Compounds

(5Z)-3-phenyl-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132666373
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
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
methyl (2S)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126073966
(5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132944617
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 85433484
methyl (2R)-2-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2190692
(5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50862226
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 132668983) is methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C1=O.
What is the InChIKey of methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is WYFHIGXBORDGHL-YBFXNURJSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-13(2)25-18-9-8-16(10-17(18)14(3)12-23(25,5)6)11-19-20(26)24(22(28)30-19)15(4)21(27)29-7/h8-11,13-15H,12H2,1-7H3/b19-11+.
What are the key properties of methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 430.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 132668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).