propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C22H26N2O4S — CID 99887355

IUPACpropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc21
InChIInChI=1S/C22H26N2O4S/c1-13(2)28-19(25)12-24-20(26)18(29-21(24)27)10-15-7-8-17-16(9-15)14(3)11-22(4,5)23(17)6/h7-11,13H,12H2,1-6H3/b18-10+
InChIKeyFRLHTWLMHODYFV-VCHYOVAHSA-N
MW414.53 g/mol
LogP4.31
Rot. Bonds4

About propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 99887355) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID99887355
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc21
InChIInChI=1S/C22H26N2O4S/c1-13(2)28-19(25)12-24-20(26)18(29-21(24)27)10-15-7-8-17-16(9-15)14(3)11-22(4,5)23(17)6/h7-11,13H,12H2,1-6H3/b18-10+
InChIKeyFRLHTWLMHODYFV-VCHYOVAHSA-N
XLogP4.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.31
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 propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-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

methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50864382
2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 99887308
(5Z)-3-methyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50864438
N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 99887307
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 99887281
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
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
(5E)-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50868411
ethyl 2-[(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 99887684
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
methyl 2-[(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 50865671

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 99887355) is propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC1=CC(C)(C)N(C)c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc21.
What is the InChIKey of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is FRLHTWLMHODYFV-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13(2)28-19(25)12-24-20(26)18(29-21(24)27)10-15-7-8-17-16(9-15)14(3)11-22(4,5)23(17)6/h7-11,13H,12H2,1-6H3/b18-10+.
What are the key properties of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 414.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 99887355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).