2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

C27H30FN3O4S — CID 50861999

IUPAC2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCN1c2cc(OC)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H30FN3O4S/c1-6-31-21-13-22(35-5)17(11-18(21)16(2)14-27(31,3)4)12-23-25(33)30(26(34)36-23)15-24(32)29-20-10-8-7-9-19(20)28/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)/b23-12+
InChIKeyFEDRZSQQEYMDCF-FSJBWODESA-N
MW511.62 g/mol
LogP5.62
Rot. Bonds6

About 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 50861999) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID50861999
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCN1c2cc(OC)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H30FN3O4S/c1-6-31-21-13-22(35-5)17(11-18(21)16(2)14-27(31,3)4)12-23-25(33)30(26(34)36-23)15-24(32)29-20-10-8-7-9-19(20)28/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)/b23-12+
InChIKeyFEDRZSQQEYMDCF-FSJBWODESA-N
XLogP5.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 50861999) is 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is CCN1c2cc(OC)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2C(C)CC1(C)C.
What is the InChIKey of 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is FEDRZSQQEYMDCF-FSJBWODESA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-6-31-21-13-22(35-5)17(11-18(21)16(2)14-27(31,3)4)12-23-25(33)30(26(34)36-23)15-24(32)29-20-10-8-7-9-19(20)28/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)/b23-12+.
What are the key properties of 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 511.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 50861999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).