1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid

C16H15BrN2O6S — CID 4975724

IUPAC1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3ccc(Br)o3)C2=O)CC1
InChIInChI=1S/C16H15BrN2O6S/c17-12-2-1-10(25-12)7-11-14(21)19(16(24)26-11)8-13(20)18-5-3-9(4-6-18)15(22)23/h1-2,7,9H,3-6,8H2,(H,22,23)
InChIKeyMBHPMQYITLDZPY-UHFFFAOYSA-N
MW443.28 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 4975724) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID4975724
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3ccc(Br)o3)C2=O)CC1
InChIInChI=1S/C16H15BrN2O6S/c17-12-2-1-10(25-12)7-11-14(21)19(16(24)26-11)8-13(20)18-5-3-9(4-6-18)15(22)23/h1-2,7,9H,3-6,8H2,(H,22,23)
InChIKeyMBHPMQYITLDZPY-UHFFFAOYSA-N
XLogP2.40
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 4975724) is 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3ccc(Br)o3)C2=O)CC1.
What is the InChIKey of 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is MBHPMQYITLDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c17-12-2-1-10(25-12)7-11-14(21)19(16(24)26-11)8-13(20)18-5-3-9(4-6-18)15(22)23/h1-2,7,9H,3-6,8H2,(H,22,23).
What are the key properties of 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 443.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(5-bromofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4975724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).