8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

C142H157N15O18S5+8 — CID 159516165

About 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 159516165) has the molecular formula C142H157N15O18S5+8 and a molecular weight of 2522.24 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
• PubChem CID: 159516165
• Molecular Formula: C142H157N15O18S5+8
• Molecular Weight: 2522.24 g/mol
• Exact Mass: 2520.04
• IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
• SMILES: CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCC(C)CC2)c1O.Cc1oc2c(C[NH+]3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.Cc1oc2c(C[NH+]3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H29N3O3S.C25H26N2O3S.C24H25N3O3.C24H24N2O3S.C23H23N3O3S.C20H22N2O3S/c1-3-9-28-10-12-29(13-11-28)15-19-23(30)17(4-2)14-18-24(31)20(16-32-25(18)19)26-27-21-7-5-6-8-22(21)33-26;1-3-16-12-17-23(29)19(25-26-20-6-4-5-7-21(20)31-25)14-30-24(17)18(22(16)28)13-27-10-8-15(2)9-11-27;1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27;1-15-21(24-25-18-8-4-5-9-20(18)30-24)22(28)16-10-11-19(27)17(23(16)29-15)14-26-12-6-2-3-7-13-26;1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26;1-3-13-8-14-18(24)16(20-21-12(2)11-26-20)10-25-19(14)15(17(13)23)9-22-6-4-5-7-22/h5-8,14,16,30H,3-4,9-13,15H2,1-2H3;4-7,12,14-15,28H,3,8-11,13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26);4-5,8-11,27H,2-3,6-7,12-14H2,1H3;3-8,27H,9-13H2,1-2H3;8,10-11,23H,3-7,9H2,1-2H3/p+8
• InChIKey: MBFKPDKEQRMCBN-UHFFFAOYSA-V
• XLogP: 17.07
• TPSA: 431.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.24
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (CID 159516165) is 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.

What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCC(C)CC2)c1O.Cc1oc2c(C[NH+]3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.Cc1oc2c(C[NH+]3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.

What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The InChIKey is MBFKPDKEQRMCBN-UHFFFAOYSA-V. The full InChI is InChI=1S/C26H29N3O3S.C25H26N2O3S.C24H25N3O3.C24H24N2O3S.C23H23N3O3S.C20H22N2O3S/c1-3-9-28-10-12-29(13-11-28)15-19-23(30)17(4-2)14-18-24(31)20(16-32-25(18)19)26-27-21-7-5-6-8-22(21)33-26;1-3-16-12-17-23(29)19(25-26-20-6-4-5-7-21(20)31-25)14-30-24(17)18(22(16)28)13-27-10-8-15(2)9-11-27;1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27;1-15-21(24-25-18-8-4-5-9-20(18)30-24)22(28)16-10-11-19(27)17(23(16)29-15)14-26-12-6-2-3-7-13-26;1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26;1-3-13-8-14-18(24)16(20-21-12(2)11-26-20)10-25-19(14)15(17(13)23)9-22-6-4-5-7-22/h5-8,14,16,30H,3-4,9-13,15H2,1-2H3;4-7,12,14-15,28H,3,8-11,13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26);4-5,8-11,27H,2-3,6-7,12-14H2,1H3;3-8,27H,9-13H2,1-2H3;8,10-11,23H,3-7,9H2,1-2H3/p+8.

What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 2522.24 g/mol, XLogP of 17.07, 24 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one;3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 159516165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).