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

C23H22N2O3S — CID 6184270

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C23H22N2O3S/c1-14-6-4-5-11-25(14)12-16-19(26)10-9-15-21(27)17(13-28-22(15)16)23-24-18-7-2-3-8-20(18)29-23/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3
InChIKeyJPMBWXPVXZPNGX-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.15
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 6184270) 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-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID6184270
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C23H22N2O3S/c1-14-6-4-5-11-25(14)12-16-19(26)10-9-15-21(27)17(13-28-22(15)16)23-24-18-7-2-3-8-20(18)29-23/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3
InChIKeyJPMBWXPVXZPNGX-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (CID 6184270) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is JPMBWXPVXZPNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-6-4-5-11-25(14)12-16-19(26)10-9-15-21(27)17(13-28-22(15)16)23-24-18-7-2-3-8-20(18)29-23/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 406.51 g/mol, XLogP of 5.15, 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-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 6184270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).