3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

C44H46N4O7S2 — CID 144778390

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 144778390) has the molecular formula C44H46N4O7S2 and a molecular weight of 807.01 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
• PubChem CID: 144778390
• Molecular Formula: C44H46N4O7S2
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.28
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
• SMILES: CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CN2CCCCC2)c1O
• InChI: InChI=1S/C23H22N2O4S.C21H24N2O3S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25;1-3-14-9-15-19(25)17(21-22-10-13(2)27-21)12-26-20(15)16(18(14)24)11-23-7-5-4-6-8-23/h3-6,11,13,26H,2,7-10,12H2,1H3;9-10,12,24H,3-8,11H2,1-2H3
• InChIKey: CBDDTKLIMJGZIA-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 142.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (CID 144778390) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CN2CCCCC2)c1O.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?

The InChIKey is CBDDTKLIMJGZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S.C21H24N2O3S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25;1-3-14-9-15-19(25)17(21-22-10-13(2)27-21)12-26-20(15)16(18(14)24)11-23-7-5-4-6-8-23/h3-6,11,13,26H,2,7-10,12H2,1H3;9-10,12,24H,3-8,11H2,1-2H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 807.01 g/mol, XLogP of 8.65, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 144778390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).