1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C14H14N2O4S — CID 4315609

IUPAC1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C1N=C(N2CCC(C(=O)O)CC2)SC1=Cc1ccco1
InChIInChI=1S/C14H14N2O4S/c17-12-11(8-10-2-1-7-20-10)21-14(15-12)16-5-3-9(4-6-16)13(18)19/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyZPUDCARBRRDYJA-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.05
Rot. Bonds2

About 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 4315609) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID4315609
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C1N=C(N2CCC(C(=O)O)CC2)SC1=Cc1ccco1
InChIInChI=1S/C14H14N2O4S/c17-12-11(8-10-2-1-7-20-10)21-14(15-12)16-5-3-9(4-6-16)13(18)19/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyZPUDCARBRRDYJA-UHFFFAOYSA-N
XLogP2.05
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 4315609) is 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is O=C1N=C(N2CCC(C(=O)O)CC2)SC1=Cc1ccco1.
What is the InChIKey of 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ZPUDCARBRRDYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-12-11(8-10-2-1-7-20-10)21-14(15-12)16-5-3-9(4-6-16)13(18)19/h1-2,7-9H,3-6H2,(H,18,19).
What are the key properties of 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4315609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).