3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

C23H22N2O3S — CID 23889608

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-14-20(23-24-17-7-3-4-8-19(17)29-23)21(27)15-9-10-18(26)16(22(15)28-14)13-25-11-5-2-6-12-25/h3-4,7-10,26H,2,5-6,11-13H2,1H3
InChIKeyYJGGUGPXSVKMRN-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.07
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 23889608) 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-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID23889608
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-14-20(23-24-17-7-3-4-8-19(17)29-23)21(27)15-9-10-18(26)16(22(15)28-14)13-25-11-5-2-6-12-25/h3-4,7-10,26H,2,5-6,11-13H2,1H3
InChIKeyYJGGUGPXSVKMRN-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
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

2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
CID 1425207
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797
3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
CID 90468597
3-(1,3-benzothiazol-2-yl)-2-methyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 3911941
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5350590
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
CID 23775491

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one (CID 23889608) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one is Cc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is YJGGUGPXSVKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-20(23-24-17-7-3-4-8-19(17)29-23)21(27)15-9-10-18(26)16(22(15)28-14)13-25-11-5-2-6-12-25/h3-4,7-10,26H,2,5-6,11-13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 406.51 g/mol, XLogP of 5.07, 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-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 23889608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).