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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Related Compounds

(5Z)-5-(furan-2-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2055469
(5E)-2-amino-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one
CID 1243441
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 4516007
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3350451
5-[(2-fluorophenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087189
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 50740661
(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 17045291
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 19131402

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).