3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

C23H22N2O3S — CID 135414241

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCC1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1
InChIInChI=1S/C23H22N2O3S/c1-14-8-10-25(11-9-14)13-17-19(26)7-6-15-12-16(23(27)28-21(15)17)22-24-18-4-2-3-5-20(18)29-22/h2-7,12,14,26H,8-11,13H2,1H3
InChIKeyWKMNOOGFBWXMIY-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.01
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (PubChem CID 135414241) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
PubChem CID135414241
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCC1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1
InChIInChI=1S/C23H22N2O3S/c1-14-8-10-25(11-9-14)13-17-19(26)7-6-15-12-16(23(27)28-21(15)17)22-24-18-4-2-3-5-20(18)29-22/h2-7,12,14,26H,8-11,13H2,1H3
InChIKeyWKMNOOGFBWXMIY-UHFFFAOYSA-N
XLogP5.01
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (CID 135414241) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is CC1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is WKMNOOGFBWXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-8-10-25(11-9-14)13-17-19(26)7-6-15-12-16(23(27)28-21(15)17)22-24-18-4-2-3-5-20(18)29-22/h2-7,12,14,26H,8-11,13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 406.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 135414241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).