7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one

C28H24N4O3S — CID 136887119

About 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one

7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 136887119) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one
• PubChem CID: 136887119
• Molecular Formula: C28H24N4O3S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.16
• IUPAC Name: 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one
• SMILES: O=c1oc2c(CN3CCN(c4ccccn4)CC3)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C28H24N4O3S/c33-24-10-9-20-16-21(27-30-23(18-36-27)19-6-2-1-3-7-19)28(34)35-26(20)22(24)17-31-12-14-32(15-13-31)25-8-4-5-11-29-25/h1-11,16,18,33H,12-15,17H2
• InChIKey: FGBIKCXMRYVJDV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one?

The IUPAC name of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one (CID 136887119) is 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one?

The canonical SMILES for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one is O=c1oc2c(CN3CCN(c4ccccn4)CC3)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1.

What is the InChIKey of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one?

The InChIKey is FGBIKCXMRYVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c33-24-10-9-20-16-21(27-30-23(18-36-27)19-6-2-1-3-7-19)28(34)35-26(20)22(24)17-31-12-14-32(15-13-31)25-8-4-5-11-29-25/h1-11,16,18,33H,12-15,17H2.

What are the key properties of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one?

7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 496.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 136887119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).