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

C25H20N2O7S — CID 126050877

IUPACethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C1=O
InChIInChI=1S/C25H20N2O7S/c1-2-33-23(28)14-26-24(29)22(35-25(26)30)13-20-19-9-4-3-7-17(19)10-11-21(20)34-15-16-6-5-8-18(12-16)27(31)32/h3-13H,2,14-15H2,1H3/b22-13+
InChIKeyCGQSRBPVQJCNRD-LPYMAVHISA-N
MW492.51 g/mol
LogP4.93
Rot. Bonds8

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

ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126050877) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126050877
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Nameethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C1=O
InChIInChI=1S/C25H20N2O7S/c1-2-33-23(28)14-26-24(29)22(35-25(26)30)13-20-19-9-4-3-7-17(19)10-11-21(20)34-15-16-6-5-8-18(12-16)27(31)32/h3-13H,2,14-15H2,1H3/b22-13+
InChIKeyCGQSRBPVQJCNRD-LPYMAVHISA-N
XLogP4.93
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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

ethyl 2-[(5E)-5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642136
2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126138506
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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642429
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126282020
[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209408
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
ethyl 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642203
(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126071892
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126135350
(5E)-3-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665263
N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126177077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126050877) is ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CGQSRBPVQJCNRD-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-2-33-23(28)14-26-24(29)22(35-25(26)30)13-20-19-9-4-3-7-17(19)10-11-21(20)34-15-16-6-5-8-18(12-16)27(31)32/h3-13H,2,14-15H2,1H3/b22-13+.
What are the key properties of ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 492.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126050877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).