5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C20H22N2O3S — CID 4865943

IUPAC5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc2c1OC(C)C(C=C1SC(N3CCCCC3)=NC1=O)=C2
InChIInChI=1S/C20H22N2O3S/c1-13-15(11-14-7-6-8-16(24-2)18(14)25-13)12-17-19(23)21-20(26-17)22-9-4-3-5-10-22/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyABZHOWBBJOLYBS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.86
Rot. Bonds2

About 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 4865943) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID4865943
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc2c1OC(C)C(C=C1SC(N3CCCCC3)=NC1=O)=C2
InChIInChI=1S/C20H22N2O3S/c1-13-15(11-14-7-6-8-16(24-2)18(14)25-13)12-17-19(23)21-20(26-17)22-9-4-3-5-10-22/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyABZHOWBBJOLYBS-UHFFFAOYSA-N
XLogP3.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 4865943) is 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1cccc2c1OC(C)C(C=C1SC(N3CCCCC3)=NC1=O)=C2.
What is the InChIKey of 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ABZHOWBBJOLYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-15(11-14-7-6-8-16(24-2)18(14)25-13)12-17-19(23)21-20(26-17)22-9-4-3-5-10-22/h6-8,11-13H,3-5,9-10H2,1-2H3.
What are the key properties of 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 370.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4865943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).