3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate

C124H133N11O17S5+6 — CID 159967481

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate (PubChem CID 159967481) has the molecular formula C124H133N11O17S5+6 and a molecular weight of 2209.82 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate
• PubChem CID: 159967481
• Molecular Formula: C124H133N11O17S5+6
• Molecular Weight: 2209.82 g/mol
• Exact Mass: 2207.85
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate
• SMILES: CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(C[NH+]2CC[NH+](C)CC2)c1O.CCOC(=O)c1oc2c(C[NH+]3CCCCC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1.CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(C[NH+]2CCCCC2)c1O.Cc1oc2c(C[NH+]3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.Cc1oc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C27H28N2O5S.C26H29N3O3S.C25H26N2O3S.C24H24N2O3S.C22H20N2O3S/c1-3-16-14-17-23(31)21(26-28-19-10-6-7-11-20(19)35-26)25(27(32)33-4-2)34-24(17)18(22(16)30)15-29-12-8-5-9-13-29;1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29;1-3-16-13-17-23(29)21(25-26-19-9-5-6-10-20(19)31-25)15(2)30-24(17)18(22(16)28)14-27-11-7-4-8-12-27;1-14-7-5-6-12-26(14)13-17-19(27)11-10-16-22(28)21(15(2)29-23(16)17)24-25-18-8-3-4-9-20(18)30-24;1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h6-7,10-11,14,30H,3-5,8-9,12-13,15H2,1-2H3;5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3;5-6,9-10,13,28H,3-4,7-8,11-12,14H2,1-2H3;3-4,8-11,14,27H,5-7,12-13H2,1-2H3;2-3,6-9,25H,4-5,10-12H2,1H3/p+6/t;;;14-;/m...1./s1
• InChIKey: OECSKAZWSKGBST-LMYCVJAESA-T
• XLogP: 17.55
• TPSA: 369.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2209.82
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate (CID 159967481) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(C[NH+]2CC[NH+](C)CC2)c1O.CCOC(=O)c1oc2c(C[NH+]3CCCCC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1.CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(C[NH+]2CCCCC2)c1O.Cc1oc2c(C[NH+]3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.Cc1oc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate?

The InChIKey is OECSKAZWSKGBST-LMYCVJAESA-T. The full InChI is InChI=1S/C27H28N2O5S.C26H29N3O3S.C25H26N2O3S.C24H24N2O3S.C22H20N2O3S/c1-3-16-14-17-23(31)21(26-28-19-10-6-7-11-20(19)35-26)25(27(32)33-4-2)34-24(17)18(22(16)30)15-29-12-8-5-9-13-29;1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29;1-3-16-13-17-23(29)21(25-26-19-9-5-6-10-20(19)31-25)15(2)30-24(17)18(22(16)28)14-27-11-7-4-8-12-27;1-14-7-5-6-12-26(14)13-17-19(27)11-10-16-22(28)21(15(2)29-23(16)17)24-25-18-8-3-4-9-20(18)30-24;1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h6-7,10-11,14,30H,3-5,8-9,12-13,15H2,1-2H3;5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3;5-6,9-10,13,28H,3-4,7-8,11-12,14H2,1-2H3;3-4,8-11,14,27H,5-7,12-13H2,1-2H3;2-3,6-9,25H,4-5,10-12H2,1H3/p+6/t;;;14-;/m...1./s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate?

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate has a molecular weight of 2209.82 g/mol, XLogP of 17.55, 21 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-propylchromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate is sourced from PubChem (CID 159967481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).