acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate

C28H31N3O4S — CID 162336472

About acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate

acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 162336472) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate
• PubChem CID: 162336472
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate
• SMILES: CC(=O)O.CCOC(=O)c1sc(-c2c(C)nc3ccc(C4CCCCC4)cn23)nc1-c1ccccc1
• InChI: InChI=1S/C26H27N3O2S.C2H4O2/c1-3-31-26(30)24-22(19-12-8-5-9-13-19)28-25(32-24)23-17(2)27-21-15-14-20(16-29(21)23)18-10-6-4-7-11-18;1-2(3)4/h5,8-9,12-16,18H,3-4,6-7,10-11H2,1-2H3;1H3,(H,3,4)
• InChIKey: XGXKSKNUQLUWHS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate?

The IUPAC name of acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate (CID 162336472) is acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate is CC(=O)O.CCOC(=O)c1sc(-c2c(C)nc3ccc(C4CCCCC4)cn23)nc1-c1ccccc1.

What is the InChIKey of acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate?

The InChIKey is XGXKSKNUQLUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S.C2H4O2/c1-3-31-26(30)24-22(19-12-8-5-9-13-19)28-25(32-24)23-17(2)27-21-15-14-20(16-29(21)23)18-10-6-4-7-11-18;1-2(3)4/h5,8-9,12-16,18H,3-4,6-7,10-11H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate?

acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl 2-(6-cyclohexyl-2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162336472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).