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

C26H26N2O5S — CID 1325635

About ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate (PubChem CID 1325635) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate
• PubChem CID: 1325635
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate
• SMILES: CCOC(=O)c1oc2c(CN3CCCC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H26N2O5S/c1-3-15-13-16-22(30)20(25-27-18-9-5-6-10-19(18)34-25)24(26(31)32-4-2)33-23(16)17(21(15)29)14-28-11-7-8-12-28/h5-6,9-10,13,29H,3-4,7-8,11-12,14H2,1-2H3
• InChIKey: HAWKDRZSBOGTEG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.11
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)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate (CID 1325635) is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate is CCOC(=O)c1oc2c(CN3CCCC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate?

The InChIKey is HAWKDRZSBOGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-3-15-13-16-22(30)20(25-27-18-9-5-6-10-19(18)34-25)24(26(31)32-4-2)33-23(16)17(21(15)29)14-28-11-7-8-12-28/h5-6,9-10,13,29H,3-4,7-8,11-12,14H2,1-2H3.

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.11, 6 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)-6-ethyl-7-hydroxy-4-oxo-8-(pyrrolidin-1-ylmethyl)chromene-2-carboxylate is sourced from PubChem (CID 1325635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).