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

C22H28N2O4S — CID 132665042

IUPACpropan-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
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O
InChIInChI=1S/C22H28N2O4S/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/h7-10,13-14H,11-12H2,1-6H3/b18-10+
InChIKeyZYLFQMUIBYGFLV-VCHYOVAHSA-N
MW416.54 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 132665042) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID132665042
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namepropan-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
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O
InChIInChI=1S/C22H28N2O4S/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/h7-10,13-14H,11-12H2,1-6H3/b18-10+
InChIKeyZYLFQMUIBYGFLV-VCHYOVAHSA-N
XLogP4.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.40
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

ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50858230
ethyl 2-[(5Z)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50862218
(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132662838
2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 99885892
(5Z)-3-benzyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 99885879
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 99885848
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-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 50858507
methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 99885997
(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50858631
(5Z)-3-phenyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132659674
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)C(C)CC(C)(C)N3C)C1=O.
What is the InChIKey of 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?
The InChIKey is ZYLFQMUIBYGFLV-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H28N2O4S/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/h7-10,13-14H,11-12H2,1-6H3/b18-10+.
What are the key properties of 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?
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 has a molecular weight of 416.54 g/mol, XLogP of 4.40, 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-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 132665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).