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

C23H22N2O3S — CID 6278947

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)coc23)C1
InChIInChI=1S/C23H22N2O3S/c1-14-5-4-10-25(11-14)12-16-19(26)9-8-15-21(27)17(13-28-22(15)16)23-24-18-6-2-3-7-20(18)29-23/h2-3,6-9,13-14,26H,4-5,10-12H2,1H3
InChIKeyWFRSFJHNRAQMBY-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.01
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 6278947) 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-[(3-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID6278947
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCC1CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)coc23)C1
InChIInChI=1S/C23H22N2O3S/c1-14-5-4-10-25(11-14)12-16-19(26)9-8-15-21(27)17(13-28-22(15)16)23-24-18-6-2-3-7-20(18)29-23/h2-3,6-9,13-14,26H,4-5,10-12H2,1H3
InChIKeyWFRSFJHNRAQMBY-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'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 4136782
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
2-(1,3-Benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 727520
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-[[3-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 49834447
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 59577373
1-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
CID 59577546
4-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]morpholine
CID 59577582
N-[2-[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483828

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one (CID 6278947) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one is CC1CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)coc23)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is WFRSFJHNRAQMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-5-4-10-25(11-14)12-16-19(26)9-8-15-21(27)17(13-28-22(15)16)23-24-18-6-2-3-7-20(18)29-23/h2-3,6-9,13-14,26H,4-5,10-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-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-[(3-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 6278947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).