4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate

C27H24NO3S- — CID 7895985

About 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 7895985) has the molecular formula C27H24NO3S- and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 7895985
• Molecular Formula: C27H24NO3S-
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.15
• IUPAC Name: 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(-c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)cc2)sc1C(=O)[O-]
• InChI: InChI=1S/C27H25NO3S/c1-18-24(26(29)30)32-25(28-18)20-11-9-19(10-12-20)17-31-23-15-13-22(14-16-23)27(2,3)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,29,30)/p-1
• InChIKey: IZKYBIVHERERJO-UHFFFAOYSA-M
• XLogP: 5.39
• TPSA: 62.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate (CID 7895985) is 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)cc2)sc1C(=O)[O-].

What is the InChIKey of 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate?

The InChIKey is IZKYBIVHERERJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25NO3S/c1-18-24(26(29)30)32-25(28-18)20-11-9-19(10-12-20)17-31-23-15-13-22(14-16-23)27(2,3)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,29,30)/p-1.

What are the key properties of 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate?

4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7895985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).