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

C19H17NO4S — CID 4980611

IUPAC2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1
InChIInChI=1S/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-8-6-13(7-9-14)11-24-16-5-3-4-15(10-16)23-2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyDTJOKFQDOMOING-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.40
Rot. Bonds6

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

2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 4980611) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID4980611
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1
InChIInChI=1S/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-8-6-13(7-9-14)11-24-16-5-3-4-15(10-16)23-2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyDTJOKFQDOMOING-UHFFFAOYSA-N
XLogP4.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980616
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 4980611) is 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cccc(OCc2ccc(-c3nc(C)c(C(=O)O)s3)cc2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DTJOKFQDOMOING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-8-6-13(7-9-14)11-24-16-5-3-4-15(10-16)23-2/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).