ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate

C27H28N2O5S — CID 23973603

About ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate (PubChem CID 23973603) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
• PubChem CID: 23973603
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
• SMILES: CCOC(=O)c1oc2c(C)c(O)c(CN3CCC(C)CC3)cc2c(=O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C27H28N2O5S/c1-4-33-27(32)25-21(26-28-19-7-5-6-8-20(19)35-26)23(31)18-13-17(22(30)16(3)24(18)34-25)14-29-11-9-15(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3
• InChIKey: VDKDYBWZOYAHOE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate (CID 23973603) is ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2c(C)c(O)c(CN3CCC(C)CC3)cc2c(=O)c1-c1nc2ccccc2s1.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate?

The InChIKey is VDKDYBWZOYAHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-4-33-27(32)25-21(26-28-19-7-5-6-8-20(19)35-26)23(31)18-13-17(22(30)16(3)24(18)34-25)14-29-11-9-15(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3.

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 23973603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).