(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

C16H16N2O3S — CID 795209

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3S/c19-15-14(22-16(17-15)18-6-2-1-3-7-18)9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8-9H,1-3,6-7,10H2/b14-9-
InChIKeyYXQMKUXWDVMKJF-ZROIWOOFSA-N
MW316.38 g/mol
LogP2.87
Rot. Bonds1

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 795209) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID795209
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3S/c19-15-14(22-16(17-15)18-6-2-1-3-7-18)9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8-9H,1-3,6-7,10H2/b14-9-
InChIKeyYXQMKUXWDVMKJF-ZROIWOOFSA-N
XLogP2.87
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 6936824
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7377362
(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247719
(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
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
CID 1251386
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one (CID 795209) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is YXQMKUXWDVMKJF-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15-14(22-16(17-15)18-6-2-1-3-7-18)9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8-9H,1-3,6-7,10H2/b14-9-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 316.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 795209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).