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

C19H15N3O6S — CID 124667091

IUPAC2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H15N3O6S/c20-17(23)11-28-15-8-4-2-5-12(15)9-16-18(24)21(19(25)29-16)10-13-6-1-3-7-14(13)22(26)27/h1-9H,10-11H2,(H2,20,23)/b16-9+
InChIKeyXQFLGAFWNOPPQS-CXUHLZMHSA-N
MW413.41 g/mol
LogP2.70
Rot. Bonds7

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

2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 124667091) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID124667091
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H15N3O6S/c20-17(23)11-28-15-8-4-2-5-12(15)9-16-18(24)21(19(25)29-16)10-13-6-1-3-7-14(13)22(26)27/h1-9H,10-11H2,(H2,20,23)/b16-9+
InChIKeyXQFLGAFWNOPPQS-CXUHLZMHSA-N
XLogP2.70
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]acetamide
CID 126353856
(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667224
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719915
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667238
2-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353395
2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 3663389
(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667161
3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418085
2-[(5E)-5-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126180157

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 124667091) is 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is XQFLGAFWNOPPQS-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15N3O6S/c20-17(23)11-28-15-8-4-2-5-12(15)9-16-18(24)21(19(25)29-16)10-13-6-1-3-7-14(13)22(26)27/h1-9H,10-11H2,(H2,20,23)/b16-9+.
What are the key properties of 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 413.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124667091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).