6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C27H18BrN5O3S — CID 139225890

About 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 139225890) has the molecular formula C27H18BrN5O3S and a molecular weight of 572.44 g/mol. Its IUPAC name is 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 139225890
• Molecular Formula: C27H18BrN5O3S
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.03
• IUPAC Name: 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: COc1ccc(-c2nc3ccccn3c2/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C27H18BrN5O3S/c1-35-19-8-5-16(6-9-19)25-22(33-11-3-2-4-24(33)31-25)14-29-32-27-30-21(15-37-27)20-13-17-12-18(28)7-10-23(17)36-26(20)34/h2-15H,1H3,(H,30,32)/b29-14+
• InChIKey: RSGDQQHZOQLALI-IPPBACCNSA-N
• XLogP: 6.45
• TPSA: 94.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 139225890) is 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc(-c2nc3ccccn3c2/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1.

What is the InChIKey of 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is RSGDQQHZOQLALI-IPPBACCNSA-N. The full InChI is InChI=1S/C27H18BrN5O3S/c1-35-19-8-5-16(6-9-19)25-22(33-11-3-2-4-24(33)31-25)14-29-32-27-30-21(15-37-27)20-13-17-12-18(28)7-10-23(17)36-26(20)34/h2-15H,1H3,(H,30,32)/b29-14+.

What are the key properties of 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 572.44 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 139225890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).