2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C20H15N3O7S — CID 126353856

IUPAC2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H15N3O7S/c21-18(25)11-30-16-4-2-1-3-13(16)9-17-19(26)22(20(27)31-17)10-15(24)12-5-7-14(8-6-12)23(28)29/h1-9H,10-11H2,(H2,21,25)/b17-9+
InChIKeyOHFGJADZTFIPII-RQZCQDPDSA-N
MW441.42 g/mol
LogP2.38
Rot. Bonds8

About 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126353856) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126353856
Molecular FormulaC20H15N3O7S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC Name2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H15N3O7S/c21-18(25)11-30-16-4-2-1-3-13(16)9-17-19(26)22(20(27)31-17)10-15(24)12-5-7-14(8-6-12)23(28)29/h1-9H,10-11H2,(H2,21,25)/b17-9+
InChIKeyOHFGJADZTFIPII-RQZCQDPDSA-N
XLogP2.38
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126352404
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231225
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124667091
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126223595
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126360769
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126230301
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126353856) is 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is OHFGJADZTFIPII-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15N3O7S/c21-18(25)11-30-16-4-2-1-3-13(16)9-17-19(26)22(20(27)31-17)10-15(24)12-5-7-14(8-6-12)23(28)29/h1-9H,10-11H2,(H2,21,25)/b17-9+.
What are the key properties of 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 441.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126353856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).