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

C21H21NO3S — CID 4980614

IUPAC4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)c(C)c(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1
InChIInChI=1S/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyPJNKIZQLEJJBEQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.32
Rot. Bonds5

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

4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 4980614) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID4980614
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)c(C)c(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1
InChIInChI=1S/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyPJNKIZQLEJJBEQ-UHFFFAOYSA-N
XLogP5.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980616
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4980903
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
1-[4-methyl-2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82426991
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745333
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (CID 4980614) is 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(C)c(C)c(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1.
What is the InChIKey of 4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PJNKIZQLEJJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)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-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-[(2,3,5-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-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).