propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H22N2O8S — CID 124642407

IUPACpropan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O8S/c1-14(2)33-21(26)12-24-22(27)20(34-23(24)28)11-16-6-9-18(19(10-16)31-3)32-13-15-4-7-17(8-5-15)25(29)30/h4-11,14H,12-13H2,1-3H3/b20-11+
InChIKeyQQRQYICNQRLQBA-RGVLZGJSSA-N
MW486.50 g/mol
LogP4.17
Rot. Bonds9

About propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642407) has the molecular formula C23H22N2O8S and a molecular weight of 486.50 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124642407
Molecular FormulaC23H22N2O8S
Molecular Weight486.50 g/mol
Exact Mass486.11
IUPAC Namepropan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O8S/c1-14(2)33-21(26)12-24-22(27)20(34-23(24)28)11-16-6-9-18(19(10-16)31-3)32-13-15-4-7-17(8-5-15)25(29)30/h4-11,14H,12-13H2,1-3H3/b20-11+
InChIKeyQQRQYICNQRLQBA-RGVLZGJSSA-N
XLogP4.17
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642429
methyl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124643105
propan-2-yl 2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642406
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126100257
propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126108340
(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662890
2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126138506
(5E)-3-(cyclohexylmethyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143058
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126282957
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126207720
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642407) is propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is QQRQYICNQRLQBA-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H22N2O8S/c1-14(2)33-21(26)12-24-22(27)20(34-23(24)28)11-16-6-9-18(19(10-16)31-3)32-13-15-4-7-17(8-5-15)25(29)30/h4-11,14H,12-13H2,1-3H3/b20-11+.
What are the key properties of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 486.50 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).