methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C14H12N2O7S — CID 126070514

IUPACmethyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H12N2O7S/c1-7(13(19)23-2)15-12(18)11(24-14(15)20)6-8-5-9(17)3-4-10(8)16(21)22/h3-7,17H,1-2H3/b11-6+/t7-/m1/s1
InChIKeyBUAHIXGQVVCPAA-PKTIUJEHSA-N
MW352.32 g/mol
LogP1.90
Rot. Bonds4

About methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126070514) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126070514
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Namemethyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H12N2O7S/c1-7(13(19)23-2)15-12(18)11(24-14(15)20)6-8-5-9(17)3-4-10(8)16(21)22/h3-7,17H,1-2H3/b11-6+/t7-/m1/s1
InChIKeyBUAHIXGQVVCPAA-PKTIUJEHSA-N
XLogP1.90
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126070514) is methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is BUAHIXGQVVCPAA-PKTIUJEHSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-7(13(19)23-2)15-12(18)11(24-14(15)20)6-8-5-9(17)3-4-10(8)16(21)22/h3-7,17H,1-2H3/b11-6+/t7-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 352.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126070514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).