4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C22H22N2O4S — CID 9155283

IUPAC4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)O)s3)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyXPNWCBNIPNMRNT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.86
Rot. Bonds8

About 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 9155283) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID9155283
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)O)s3)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyXPNWCBNIPNMRNT-UHFFFAOYSA-N
XLogP3.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 9155283) is 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)O)s3)cc2)cc1.
What is the InChIKey of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XPNWCBNIPNMRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9155283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).