3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

C23H22N2O3S — CID 44664229

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCC1CCCC[NH+]1Cc1c([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
LogP3.10
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 44664229) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID44664229
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCC1CCCC[NH+]1Cc1c([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
XLogP3.10
TPSA70.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 45369661
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-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
CID 1425207
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
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)-4-oxo-6-propylchromen-7-yl] acetate
CID 4533347
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 44664229) is 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is CC1CCCC[NH+]1Cc1c([O-])ccc2c(=O)c(-c3nc4ccccc4s3)coc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
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)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 406.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 44664229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).