3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

C25H26N2O3S — CID 45369661

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCCCC2C)c1[O-]
InChIInChI=1S/C25H26N2O3S/c1-3-16-12-17-23(29)19(25-26-20-9-4-5-10-21(20)31-25)14-30-24(17)18(22(16)28)13-27-11-7-6-8-15(27)2/h4-5,9-10,12,14-15,28H,3,6-8,11,13H2,1-2H3
InChIKeyZNAPBJMDFYLPRS-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.66
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 45369661) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID45369661
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCCCC2C)c1[O-]
InChIInChI=1S/C25H26N2O3S/c1-3-16-12-17-23(29)19(25-26-20-9-4-5-10-21(20)31-25)14-30-24(17)18(22(16)28)13-27-11-7-6-8-15(27)2/h4-5,9-10,12,14-15,28H,3,6-8,11,13H2,1-2H3
InChIKeyZNAPBJMDFYLPRS-UHFFFAOYSA-N
XLogP3.66
TPSA70.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-6-ethyl-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)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44664229
[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
CID 4533347
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-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 3911941
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
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)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
CID 23889604
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
CID 2129846

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 45369661) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCCCC2C)c1[O-].
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The InChIKey is ZNAPBJMDFYLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-16-12-17-23(29)19(25-26-20-9-4-5-10-21(20)31-25)14-30-24(17)18(22(16)28)13-27-11-7-6-8-15(27)2/h4-5,9-10,12,14-15,28H,3,6-8,11,13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 434.56 g/mol, XLogP of 3.66, 4 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)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 45369661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).