4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid

C21H21NO3S — CID 4980616

About 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 4980616) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 4980616
• Molecular Formula: C21H21NO3S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.12
• IUPAC Name: 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1ccc(C)c(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1C
• InChI: InChI=1S/C21H21NO3S/c1-12-5-6-13(2)18(14(12)3)25-11-16-7-9-17(10-8-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: PHYXEALBJMODTQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (CID 4980616) is 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is Cc1ccc(C)c(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1C.

What is the InChIKey of 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is PHYXEALBJMODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-12-5-6-13(2)18(14(12)3)25-11-16-7-9-17(10-8-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24).

What are the key properties of 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?

4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).