methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate

C23H20N2O6S — CID 86613941

IUPACmethyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCc3c(C=C4SC(=O)NC4=O)ccc(OC)c32)cc1
InChIInChI=1S/C23H20N2O6S/c1-30-17-9-7-15(11-18-21(27)24-23(29)32-18)16-8-10-19(26)25(20(16)17)12-13-3-5-14(6-4-13)22(28)31-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,24,27,29)
InChIKeyZETMACZBJVGHRI-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate

methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate (PubChem CID 86613941) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate
PubChem CID86613941
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Namemethyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCc3c(C=C4SC(=O)NC4=O)ccc(OC)c32)cc1
InChIInChI=1S/C23H20N2O6S/c1-30-17-9-7-15(11-18-21(27)24-23(29)32-18)16-8-10-19(26)25(20(16)17)12-13-3-5-14(6-4-13)22(28)31-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,24,27,29)
InChIKeyZETMACZBJVGHRI-UHFFFAOYSA-N
XLogP3.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate (CID 86613941) is methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)CCc3c(C=C4SC(=O)NC4=O)ccc(OC)c32)cc1.
What is the InChIKey of methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The InChIKey is ZETMACZBJVGHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-30-17-9-7-15(11-18-21(27)24-23(29)32-18)16-8-10-19(26)25(20(16)17)12-13-3-5-14(6-4-13)22(28)31-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,24,27,29).
What are the key properties of methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate?
methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate has a molecular weight of 452.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl]methyl]benzoate is sourced from PubChem (CID 86613941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).