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;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate

C78H87N7O11S3+4 — CID 159387460

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;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;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate (PubChem CID 159387460) has the molecular formula C78H87N7O11S3+4 and a molecular weight of 1394.79 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;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;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate
• PubChem CID: 159387460
• Molecular Formula: C78H87N7O11S3+4
• Molecular Weight: 1394.79 g/mol
• Exact Mass: 1393.56
• 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;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
• InChI: InChI=1S/C27H28N2O5S.C26H29N3O3S.C25H26N2O3S/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/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/p+4
• InChIKey: LLRJJJWXXPVVAU-UHFFFAOYSA-R
• XLogP: 10.25
• TPSA: 234.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.79
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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;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;ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromene-2-carboxylate (CID 159387460) 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;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;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;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.

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;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 LLRJJJWXXPVVAU-UHFFFAOYSA-R. The full InChI is InChI=1S/C27H28N2O5S.C26H29N3O3S.C25H26N2O3S/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/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/p+4.

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;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;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 1394.79 g/mol, XLogP of 10.25, 15 rotatable bonds, 7 hydrogen bond donors, and 17 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;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 159387460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).