3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

C124H121N12O21S3+3 — CID 158286028

About 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 158286028) has the molecular formula C124H121N12O21S3+3 and a molecular weight of 2211.60 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
• PubChem CID: 158286028
• Molecular Formula: C124H121N12O21S3+3
• Molecular Weight: 2211.60 g/mol
• Exact Mass: 2209.79
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
• SMILES: CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCCC2)c1O.CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4o3)c(=O)oc12.Cc1csc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)n1.Cn1c(-c2cc3ccc(O)c(CN4CCCC4)c3oc2=O)nc2ccccc21.O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1-c1nc2ccccc2s1.O=c1oc2c(C[NH+]3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C22H21N3O3.C22H20N2O3S.C22H23NO3.C21H20N2O5S.C19H16N2O4.C18H18N2O3S/c1-24-18-7-3-2-6-17(18)23-21(24)15-12-14-8-9-19(26)16(20(14)28-22(15)27)13-25-10-4-5-11-25;25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24;1-2-15-12-18-17(16-8-4-3-5-9-16)13-20(24)26-22(18)19(21(15)25)14-23-10-6-7-11-23;24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20;1-21(2)10-13-15(22)8-7-11-9-12(19(23)25-17(11)13)18-20-14-5-3-4-6-16(14)24-18;1-11-10-24-17(19-11)13-8-12-4-5-15(21)14(16(12)23-18(13)22)9-20-6-2-3-7-20/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3;2-3,6-9,12,25H,1,4-5,10-11,13H2;3-5,8-9,12-13,25H,2,6-7,10-11,14H2,1H3;1-6,11,24-26H,7-10,12H2;3-9,22H,10H2,1-2H3;4-5,8,10,21H,2-3,6-7,9H2,1H3/p+3
• InChIKey: GKUHZIIZHFVWOX-UHFFFAOYSA-Q
• XLogP: 17.94
• TPSA: 448.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.60
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (CID 158286028) is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCCC2)c1O.CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4o3)c(=O)oc12.Cc1csc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)n1.Cn1c(-c2cc3ccc(O)c(CN4CCCC4)c3oc2=O)nc2ccccc21.O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1-c1nc2ccccc2s1.O=c1oc2c(C[NH+]3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?

The InChIKey is GKUHZIIZHFVWOX-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H21N3O3.C22H20N2O3S.C22H23NO3.C21H20N2O5S.C19H16N2O4.C18H18N2O3S/c1-24-18-7-3-2-6-17(18)23-21(24)15-12-14-8-9-19(26)16(20(14)28-22(15)27)13-25-10-4-5-11-25;25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24;1-2-15-12-18-17(16-8-4-3-5-9-16)13-20(24)26-22(18)19(21(15)25)14-23-10-6-7-11-23;24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20;1-21(2)10-13-15(22)8-7-11-9-12(19(23)25-17(11)13)18-20-14-5-3-4-6-16(14)24-18;1-11-10-24-17(19-11)13-8-12-4-5-15(21)14(16(12)23-18(13)22)9-20-6-2-3-7-20/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3;2-3,6-9,12,25H,1,4-5,10-11,13H2;3-5,8-9,12-13,25H,2,6-7,10-11,14H2,1H3;1-6,11,24-26H,7-10,12H2;3-9,22H,10H2,1-2H3;4-5,8,10,21H,2-3,6-7,9H2,1H3/p+3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 2211.60 g/mol, XLogP of 17.94, 23 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 158286028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).