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

C17H18N2O8S — CID 124641926

IUPACpropan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1O
InChIInChI=1S/C17H18N2O8S/c1-4-26-12-7-11(19(24)25)5-10(15(12)21)6-13-16(22)18(17(23)28-13)8-14(20)27-9(2)3/h5-7,9,21H,4,8H2,1-3H3/b13-6+
InChIKeyWAPXUEPKCOICPZ-AWNIVKPZSA-N
MW410.40 g/mol
LogP2.69
Rot. Bonds7

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

propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641926) has the molecular formula C17H18N2O8S and a molecular weight of 410.40 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124641926
Molecular FormulaC17H18N2O8S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Namepropan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1O
InChIInChI=1S/C17H18N2O8S/c1-4-26-12-7-11(19(24)25)5-10(15(12)21)6-13-16(22)18(17(23)28-13)8-14(20)27-9(2)3/h5-7,9,21H,4,8H2,1-3H3/b13-6+
InChIKeyWAPXUEPKCOICPZ-AWNIVKPZSA-N
XLogP2.69
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012432
propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228040
N-(2-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238809
propan-2-yl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126110929
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
propan-2-yl 2-[(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126095718
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126101334
2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
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
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177639
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641926) is propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WAPXUEPKCOICPZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H18N2O8S/c1-4-26-12-7-11(19(24)25)5-10(15(12)21)6-13-16(22)18(17(23)28-13)8-14(20)27-9(2)3/h5-7,9,21H,4,8H2,1-3H3/b13-6+.
What are the key properties of propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 410.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).