(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

C18H18N2O2S — CID 700553

IUPAC(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C18H18N2O2S/c21-17-16(23-18(19-17)20-8-4-1-5-9-20)11-13-10-14-6-2-3-7-15(14)22-12-13/h2-3,6-7,10-11H,1,4-5,8-9,12H2/b16-11+
InChIKeyOXAGHNGPSNFWKA-LFIBNONCSA-N
MW326.42 g/mol
LogP3.46
Rot. Bonds1

About (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 700553) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID700553
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C18H18N2O2S/c21-17-16(23-18(19-17)20-8-4-1-5-9-20)11-13-10-14-6-2-3-7-15(14)22-12-13/h2-3,6-7,10-11H,1,4-5,8-9,12H2/b16-11+
InChIKeyOXAGHNGPSNFWKA-LFIBNONCSA-N
XLogP3.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,3-dimethoxybenzylidene)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 2172274
(Z)-5-(4-methoxybenzylidene)-2-(piperidin-1-yl)thiazol-4(5H)-one
CID 690363
5-(2,5-dimethoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 702119
5-(4-Allyloxy-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 5761934
(5Z)-5-(2,5-dimethoxybenzylidene)-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 20111252
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1876676
(Z)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-methoxybenzylidene)thiazol-4(5H)-one
CID 1881300
2-Piperidin-1-yl-5-(2-propoxy-benzylidene)-thiazol-4-one
CID 1918569
5-[(2-methyl-2H-chromen-3-yl)methylene]-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one
CID 5733878
1-{(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}piperidine-4-carboxamide
CID 6532845
(5Z)-2-cyclohexylimino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135875657
(5Z)-5-(4-ethoxybenzylidene)-2-piperidin-1-yl-1,3-thiazol-4(5H)-one
CID 691841

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one (CID 700553) is (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1.
What is the InChIKey of (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is OXAGHNGPSNFWKA-LFIBNONCSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-16(23-18(19-17)20-8-4-1-5-9-20)11-13-10-14-6-2-3-7-15(14)22-12-13/h2-3,6-7,10-11H,1,4-5,8-9,12H2/b16-11+.
What are the key properties of (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).