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

C20H22N2O4S — CID 50864382

IUPACmethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)C1=O
InChIInChI=1S/C20H22N2O4S/c1-12-10-20(2,3)21(4)15-7-6-13(8-14(12)15)9-16-18(24)22(19(25)27-16)11-17(23)26-5/h6-10H,11H2,1-5H3/b16-9-
InChIKeyRJAZWXUIRJWYSY-SXGWCWSVSA-N
MW386.47 g/mol
LogP3.53
Rot. Bonds3

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

methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 50864382) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID50864382
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)C1=O
InChIInChI=1S/C20H22N2O4S/c1-12-10-20(2,3)21(4)15-7-6-13(8-14(12)15)9-16-18(24)22(19(25)27-16)11-17(23)26-5/h6-10H,11H2,1-5H3/b16-9-
InChIKeyRJAZWXUIRJWYSY-SXGWCWSVSA-N
XLogP3.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.53
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'}

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Related Compounds

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
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
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
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-methyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50864438
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 99887281
(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
2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 99888115
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 50868372
(5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50864371
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 50864382) is methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)C1=O.
What is the InChIKey of methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RJAZWXUIRJWYSY-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-10-20(2,3)21(4)15-7-6-13(8-14(12)15)9-16-18(24)22(19(25)27-16)11-17(23)26-5/h6-10H,11H2,1-5H3/b16-9-.
What are the key properties of methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 50864382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).