5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

C27H28N2O3S — CID 3434581

About 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 3434581) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 3434581
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
• SMILES: COc1ccc(Cn2c(-c3csc(-c4ccc(C(C)(C)C)cc4)n3)cc(C(=O)O)c2C)cc1
• InChI: InChI=1S/C27H28N2O3S/c1-17-22(26(30)31)14-24(29(17)15-18-6-12-21(32-5)13-7-18)23-16-33-25(28-23)19-8-10-20(11-9-19)27(2,3)4/h6-14,16H,15H2,1-5H3,(H,30,31)
• InChIKey: DIYLPZRANNVVBK-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?

The IUPAC name of 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (CID 3434581) is 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is COc1ccc(Cn2c(-c3csc(-c4ccc(C(C)(C)C)cc4)n3)cc(C(=O)O)c2C)cc1.

What is the InChIKey of 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is DIYLPZRANNVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-22(26(30)31)14-24(29(17)15-18-6-12-21(32-5)13-7-18)23-16-33-25(28-23)19-8-10-20(11-9-19)27(2,3)4/h6-14,16H,15H2,1-5H3,(H,30,31).

What are the key properties of 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?

5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3434581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).