bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)

C38H31BrN6O4S2 — CID 159439212

About bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)

bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid) (PubChem CID 159439212) has the molecular formula C38H31BrN6O4S2 and a molecular weight of 779.74 g/mol. Its IUPAC name is bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid).

Molecular Properties

• Compound Name: bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)
• PubChem CID: 159439212
• Molecular Formula: C38H31BrN6O4S2
• Molecular Weight: 779.74 g/mol
• Exact Mass: 778.10
• IUPAC Name: bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)
• SMILES: CCBr.Cc1nc2ccccn2c1-c1nc(-c2ccccc2)c(C(=O)O)s1.Cc1nc2ccccn2c1-c1nc(-c2ccccc2)c(C(=O)O)s1
• InChI: InChI=1S/2C18H13N3O2S.C2H5Br/c2*1-11-15(21-10-6-5-9-13(21)19-11)17-20-14(16(24-17)18(22)23)12-7-3-2-4-8-12;1-2-3/h2*2-10H,1H3,(H,22,23);2H2,1H3
• InChIKey: LRYOERZJYGRKDR-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.74
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)?

The IUPAC name of bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid) (CID 159439212) is bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid).

What is the SMILES notation for bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)?

The canonical SMILES for bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid) is CCBr.Cc1nc2ccccn2c1-c1nc(-c2ccccc2)c(C(=O)O)s1.Cc1nc2ccccn2c1-c1nc(-c2ccccc2)c(C(=O)O)s1.

What is the InChIKey of bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)?

The InChIKey is LRYOERZJYGRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N3O2S.C2H5Br/c2*1-11-15(21-10-6-5-9-13(21)19-11)17-20-14(16(24-17)18(22)23)12-7-3-2-4-8-12;1-2-3/h2*2-10H,1H3,(H,22,23);2H2,1H3.

What are the key properties of bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid)?

bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid) has a molecular weight of 779.74 g/mol, XLogP of 9.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bromoethane;bis(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid) is sourced from PubChem (CID 159439212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).